News

People currently working in our group:

Claudia Draxl

Benedikt Maurer

Hannah Kleine

Olga Turkina

Pasquale Pavone

Santiago Rigamonti

Sven Lubeck

Tim Bechtel

Konstantin Lion

Martin Kuban

Sebastian Tillack

Daniel Speckhard

Mao Yang

Cecilia Vona

Peter Weber

Ignacio Gonzalez

Fabian Peschel

Lu Qiao

Nakib Protik

Manoar Hossain

Mara Voiculescu

Elisa Stephan

Adam Newton

List of publications

Peer-reviewed publications

T. C. Rossi, L. Qiao, C. P. Dykstra, R. Rodrigues Pela, R. Gnewkow, R. F. Wallick, J. H. Burke, E. Nicholas, A,-M. March, G. Doumy, D. B. Buchholz, C. Deparis, J. Zuñiga-Pérez, M. Weise, K. Ellmer, M. Fondell, C. Draxl, and R. M. van der Veen
Ultrafast dynamic Coulomb screening of X-ray core excitons in photoexcited semiconductors
preprint. DOI arXiv data
W. Bennecke, I. Gonzalez Oliva, J. P. Bange, P. Werner, D. Schmitt, M. Merboldt, A. M. Seiler, K. Watanabe, T. Taniguchi, D. Steil, R. T. Weitz, P. Puschnig, C. Draxl, G. S. M. Jansen, M. Reutzel, and S. Mathias
Hybrid Frenkel-Wannier excitons facilitate ultrafast energy transfer at a 2D-organic interface
preprint. DOI arXiv data
A. Gulans and C. Draxl
Influence of spin-orbit coupling on chemical bonding
preprint. DOI arXiv data
M. Yang and C. Draxl
Novel Approach to Structural Relaxation of Materials in Optically Excited States
preprint. DOI arXiv data
B. R. Green, M. Troppenz, S. Rigamonti, C. Draxl, and J. O. Sofo
Memory function representation for the electrical conductivity of solids
preprint. DOI arXiv
P. Amsalem, J. Ma, T. Schultz, F. Caruso, D. Shin, A. Aljarb, E. Longhi, S. Barlow, S. R. Marder, C. Draxl, V. Tung, S. Park, and N. Koch
Substrate-dependent sulfur-vacancy induced band structure renormalization and doping of monolayer MoS₂ and WS₂
preprint. DOI arXiv data
Y. Zhang, Z.-K. Han, B. Zhu, X. Hu, M. Troppenz, S. Rigamonti, H. Li, C. Draxl, M. V. Ganduglia-Pirovano, and Yi Gao
Decoupling many-body interactions in the CeO2(111) oxygen vacancy structure with statistical learning and cluster expansion
Nanoscale 17, 4531-4542 (2025). DOI
T. Bechtel, D. Speckhard, J. Godwin, and C. Draxl
Band-gap regression with architecture-optimized message-passing neural networks
Chem. Mater. 37, 1358-1369 (2025). DOI arXiv
M. Schebek, P. Pavone, C. Draxl, and F. Caruso
Phonon-mediated renormalization of exciton energies and absorption spectra in polar semiconductors
J. Phys.: Condens. Matter 8, 025006 (2025). DOI arXiv data
M. Azizi, F. A. Delesma, M. Giantomassi, D. Zavickis, M. Kuisma, K. Thyghesen, D. Golze, A. Buccheri, M.-Y. Zhang, P. Rinke, C. Draxl, A. Gulans, and X. Gonze
Precision benchmarks for solids: G₀W₀ calculations with different basis sets
Comput. Mater. Sci. 250, 113655 (2025). DOI arXiv data
T. Denell, L. Himanen, M. Scheidgen, and C. Draxl
Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering
npj Comput. Mater. 11, 25 (2025). DOI data data
D. Speckhard, T. Bechtel, L. M. Ghiringhelli, M. Kuban, S. Rigamonti, and C. Draxl
How big is Big Data?
Faraday Discuss. 256, 483 (2025). DOI arXiv
D. Speckhard, C. Carbogno, S. Lubeck, L. Ghiringhelli, M. Scheffler, and C. Draxl
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Phys. Rev. Materials 9, 013801 (2025). DOI arXiv
S. Monga, M. Jain, S. Bhattacharya, and C. Draxl
Theoretical insights into inorganic antiperovskite nitrides (X₃NA; X = Mg, Ca, Sr, Ba; A = As, Sb): An emerging class of materials for photovoltaics
Phys. Rev. Materials 8, 105403 (2024). DOI arXiv data
M. Kuban, S. Rigamonti, and C. Draxl
MADAS - A Python framework for assessing similarity in materials-science data
Digit. Discov. 3, 2448 (2024). DOI arXiV
S. Rigamonti, M. Troppenz, M. Kuban, A. Hübner, and C. Draxl
CELL: a Python package for cluster expansion with a focus on complex alloys
npj Comp. Mater. 10, 195 (2024). DOI arXiv data data Psi-k highlight
Matthew L. Evans et al.
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Digit. Discov. 3, 1509 (2024). DOI arXiv
R. Rodrigues Pela and C. Draxl
Speeding up all-electron real-time TDDFT demonstrated by the exciting package
Comp. Phys. Commun. 304, 109292 (2024). DOI arXiv data
L. Gierster, O. Turkina, J.-C. Deinert, S. Vempati, E. Bowen-Dodoo, Y. Garmshausen, S. Hecht, C. Draxl, and J. Stähler
Right On Time: Ultrafast Charge Separation Before Hybrid Exciton Formation
Adv. Sci. 11, 2403765 (2024). DOI arXiv data
C. Draxl and C. Cocchi
exciting core-level spectroscopy
Int. Tab. Cryst. 1, 739 (2024). DOI arXiv data
V. Blum, R. Asahi, J. Autschbach, C. Bannwarth, G. Bihlmayer, S. Blügel, L. A. Burns, T. D. Crawford, W. Dawson, W. A. de Jong, C. Draxl, C. Filippi, L. Genovese, P. Giannozzi, N. Govind, S. Hammes-Schiffer, J. R. Hammond, B. Hourahine, A. Jain, Y. Kanai, P. R. C. Kent, A. Hjorth Larsen, S. Lehtola, X. Li, Roland L., S. Maeda, N. Makri, J. Moussa, T. Nakajima, J. A. Nash, M. J. T. Oliveira, P. D. Patel, G. Pizzi, G. Pourtois, B. P. Pritchard, E. Rabani, M. Reiher, L. Reining, X. Ren, M. Rossi, H. B. Schlegel, N. Seriani, L. V. Slipchenko, A. Thom, E. F. Valeev, B. Van Troeye, L. Visscher, V. Vlcek, H.-J. Werner, D.B. Williams-Young, and T. Windus
Roadmap on Software for Electronic Structure Based Simulations in Chemistry and Materials
Electronic Structure 6, 042501 (2024). DOI
M. Baldovin, A. Browaeys, J. M. De Teresa, C. Draxl, F. Druon, G. Gradenigo, J.-J. Greffet, F. Lépine, J. Lüning, L. Reining, P. Salières, P. Seneor, L. Silva, T. Tschentscher, K. van Der Beek, A. Vollmer, and A. Vulpiani
Matter and Waves
Chapter 3 in EPS Grand Challenges - Physics for Society in the Horizon 2050, Ed. C. Hidalgo, IOP Publishing, (2024). DOI
N. H. Protik and C. Draxl
Beyond the Tamura model of the phonon-isotope scattering
Phys. Rev. B 109, 165201 (2024). DOI arXiv data
R. Rodrigues Pela, C. Vona, S. Lubeck, B. Alex, I. Gonzalez Oliva, and C. Draxl
Critical assessment of G₀W₀ calculations for 2D materials: the example of MoS₂npj Comp. Mater. 10, 77 (2024). DOI arXiv data
M. Zupancic, W. Aggoune, A. Gloter, G. Hoffmann, F.-P. Schmidt, Z. Galazka, D. Pfützenreuter, A. A. Riaz, C. Schlueter, H. Amari, A. Regoutz, J. Schwarzkopf, T. Lunkenbein, O. Bierwagen, C. Draxl, and M. Albrecht
Polar discontinuity governs surface segregation and interface termination: A case study of LaInO₃/BaSnO₃
Phys. Rev. Materials 8, 034602 (2024). DOI data
K. Lion, C. Cocchi, and C. Draxl
X-ray absorption spectroscopy of oligothiophene crystals from many-body perturbation theory
Phys. Rev. Materials 8, 024603 (2024). DOI arXiv data
I. Gonzalez Oliva, B. Maurer, B. Alex, S. Tillack, M. Schebek, and C. Draxl
Hybrid materials: Still challenging for ab initio theory?
phys. stat. sol. (a) 221, 2300170 (2024). DOI data
F. Meng, B. Maurer, F. Peschel, S. Selcuk, M. Hybertsen, X. Qu, C. Vorwerk, C., J. Vinson, and D. Lu
Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
Phys. Rev. Materials 8, 013801 (2024). DOI arXiv data
S. Müller, J. A. Sparka, M. Kuban, C. Draxl, and L. Grunske
Grammar-based Fuzzing of Data Integration Parsers in Computational Materials Science
Software Pract. Exper. 54, 208 (2024). DOI
A. Hübner, S. Rigamonti, and C. Draxl
Gauge Invariance of the Thermal Conductivity in the Quantum Regime
Phys. Rev. B 108, 245201 (2023). DOI arXiv
C. Vona, S, Lubeck, H. Kleine, A. Gulans, and C. Draxl
Accurate and efficient treatment of spin-orbit coupling via second variation employing
local orbitals
Phys. Rev. B 108, 235161 (2023). DOI arXiv data
M. Scheidgen, L. Himanen, A. Noe Ladines, D. Sikter, M. Nakhaee, A. Fekete, T. Chang, A. Golparvar, J. A. Marquez, S. Brockhauser, S. Brückner, L. M. Ghiringhelli, F. Dietrich, D. Lehmberg, T. Denell, A Albino, H. Näsström, S. Shabih, F. Dobener, M. Kühbach, R. Mozumder, J. Rudzinski, N. Daelman, J. M. Pizarro, M. Kuban, P. Ondracka, H.-J. Bungartz, and C. Draxl
NOMAD: A distributed web-based platform for managing materials science research data
J. Open Source Softw. 8, 5388 (2023). DOI
M. Azizi, J. Wilhelm, D. Golze, M. Giantomassi, R. L. Panades-Barrueta, F. A. Delesma, A. Buccheri, A. Gulans, P. Rinke, C. Draxl, and X. Gonze
Time-frequency component of the Green-X library: minimax grids for efficient RPA and GW calculations
J. Open Source Softw. 8 05570 (2023). DOI
L. Ghiringhelli, C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S.Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, A. Fekete, J. Kermode, C. Koch, M. Kühbach, A. Ladines, P. Lambrix, M.-O. Lenz-Himmer, S. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G.-M. Rignanese, J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Woell, and M. Scheffler
Shared Metadata for Data-Centric Materials Science
Sci. Data 10, 626 (2023). DOI arXiv
V. Gavini, S. Baroni, V. Blum, D. R. Bowler, A. Buccheri, J. R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J. M. Herbert, S. Kokott, T. D. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J. E. Pask, C. Plessl, L. E. Ratcliff, R. M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T. L. Windus, Q. Xu, V. W.-Z. Yu, and D. Perez
Roadmap on Electronic Structure Codes in the Exascale Era
Modelling Simul. Mater. Sci. Eng. 31, 063301 (2023). DOI arXiv
M. R. Carbone, F. Meng, C. Vorwerk, B. Maurer, F. Peschel, X. Qu, E. Stavitski, C. Draxl, J. Vinson, and D. Lu
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
J. Open Source Softw. 8, 5182 (2023). DOI arXiv
L. Kabalan, I. Kowalec, S. Rigamonti, M. Troppenz, C. Draxl, R. Catlow, and A. Logsdail
Investigation of the Pd_1-xZn_x alloy phase diagram using ab initio modelling approaches
J. Phys.: Condens. Matter 405, 402 (2023). DOI
K. Kempa, N. H. Protik, T. Dodge, C. Draxl, and M. J. Naughton
Enhancing superconductivity with resonant anti-shielding and topological plasmon-polarons
Phys. Rev. B 107, 184518 (2023). DOI arXiv
A. Buccheri, F. Peschel, B. Maurer, M. Voiculescu, D. T. Speckhard, H. Kleine, E. Stephan, M. Kuban, and C. Draxl,
excitingtools: An exciting Workflow Tool
J. Open Source Softw. 8, 5148 (2023). DOI
M. Troppenz, S. Rigamonti, J. O. Sofo, and C. Draxl
Partial Order-disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates
Phys. Rev. Lett. 130, 166402 (2023). DOI arXiv data
L. Fang, W. Aggoune, W. Ren, and C. Draxl
How ferroelectric layer can tune a two-dimensional electron gas at the interface of LaInO₃ and BaSnO₃: a first-principles study
ACS Appl. Mater. Interfaces 15, 11314 (2023). DOI arXiv data
B. Hoock, S. Rigamonti, and C. Draxl
Advancing descriptor search in materials science: feature engineering and selection strategies
New J. Phys. 24, 113049 (2022). DOI arXiv data
J. D. Ziegler, K.-Q. Lin, B. Meisinger, X. Zhu, M. Kober-Czerny, P. K. Nayak, C. Vona, T. Taniguchi, K. Watanabe, C. Draxl, H. J. Snaith, J. Lupton, D. A. Egger, and A. Chernikov
Robust excitons across the phase transition of two-dimensional hybrid perovskites
ACS Phtonics 9, 3609 (2022). DOI arXiv
M. Kuban, S. Rigamonti, M. Scheidgen, and C. Draxl
Density-of-states similarity descriptor for unsupervised learning from materials data
Sci. Data 9, 646 (2022). DOI arXiv
A. M. Teale, et al.
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
PCCP 47 (2022). DOI ChemRxiv
M. Kuban, S. Gabaj, W. Aggoune, C. Vona, S. Rigamonti, and C. Draxl
Similarity of materials and data-quality assessment by fingerprinting
MRS Bulletin Impact 47, 991 (2022). DOI read arXiv (links to data inside pdf)
N. Salas-Illanes, D. Nabok, and C. Draxl
Electronic structure of representative band-gap materials by all-electron quasi-particle self-consistent GW calculations
Phys. Rev. B 106, 045143 (2022). DOI data
C. Vorwerk, F. Sottile, and C. Draxl
All-electron many-body approach to resonant inelasticx-ray scattering
PCCP 24, 17439 (2022). DOI arXiv data
R. Rodrigues Pela and C. Draxl
Ehrenfest dynamics implemented in the all-electron package exciting
Electronic Structure 4, 037001 (2022). DOI arXiv data
F. Caruso, M. Schebek, C. Vona, and C. Draxl
Chirality of Valley Excitons in Monolayer Transition-Metal Dichalcogenides
J. Phys. Chem. Lett. 13, 5894 (2022). DOI arXiv data
C. Draxl, M. Kuban, S. Rigamonti, and M. Scheidgen
Challenges and perspectives for interoperability and reuse of heterogenous data collections
Section 4.1 in H. J. Kulik, et al.
Roadmap on Machine Learning in Electronic Structure
Electronic Structure 4, 023004 (2022). DOI
I. Gonzalez Oliva, F. Caruso, P. Pavone, and C. Draxl
Hybrid excitations at the interface between a MoS₂ monolayer and organic molecules: a first-principles study
Phys. Rev. Materials 6, 054004 (2022). DOI arXiv data
M. Scheffler, M. Aeschlimann, M. Albrecht, T. Bereau, H.-J. Bungartz, C. Felser, M. Greiner, A. Groß, C. Koch, K. Kremer, W. E. Nagel, M. Scheidgen, C. Wöll, and C. Draxl
FAIR data enabling new horizons for materials research
Nature 604, 635 (2022). DOI
B. Maurer, C. Vorwerk, and C. Draxl
Rashba and Dresselhaus effects in two-dimensional Pb-I-based perovskites
Phys. Rev. B 105, 155149 (2022). DOI arXiv data
C. Carbogno, K. S. Thygesen, B. Bieniek, C. Draxl, L. Ghiringhelli, A. Gulans, O. T. Hofmann, K. W. Jacobsen, S. Lubeck, J. J. Mortensen, M. Strange, E. Wruss, and M. Scheffler
Numerical Quality Control for DFT-based Materials Databases
npj Comp. Mater. 8, 69 (2022). DOI arXiv data
W. Aggoune, A. Eljarrat, D. Nabok, K. Irmscher, M. Zupancic, Z. Galazka, M. Albrecht, C. T. Koch, and C. Draxl
Excitations in cubic BaSnO₃: a consistent picture revealed by combining theory and experiment
Commun. Mater. 3, 12 (2022). DOI arXiv data
C. Vona, D. Nabok, and C. Draxl
Electronic structure of (organic-)inorganic metal halide perovskites: the dilemma of choosing the right functional
Adv. Theory Simul. 5, 2100496 (2022). DOI arXiv data
K. Lion, P. Pavone, and C. Draxl
Elastic stability of Ga₂O₃: A study of the β to α phase transition from first principles
Phys. Rev. Materials 6, 013601 (2022). DOI arXiv data
W. Aggoune and C. Draxl
Tuning two-dimensional electron (hole) gases at LaInO₃/BaSnO₃ interfaces: Impact of polar distortions, termination, and thickness
npj Comp. Mater. 7, 174 (2021). DOI arXiv data
U. Leser, M. Hilbrich, C. Draxl, P. Eisert, L. Grunske, P. Hostert, D. Kainmüller, O. Kao, B. Kehr, T. Kehrer, C. Koch, V. Markl, H. Meyerhenke, T. Rabl, A. Reinefeld, K. Reinert, K. Ritter, B. Scheuermann, F. Schindke, N. Schweikardt, and M. Weidlich
The Collaborative Research Center FONDA
Datenbank Spektrum 21, 255 (2021). DOI
L. Schmidt-Mende, et al.
Roadmap on Organic-inorganic hybrid perovskite semiconductors and devices
APL Mater. 9, 109202 (2021). DOI
H. Seiler, D. Zahn, M. Zacharias, P. Hildebrandt, T. Vasileiadis, Y. W. Windsor, Y. Qi, C. Carbogno, C. Draxl, F. Caruso, and R. Ernstorfer
Accessing the anisotropic non-thermal phonon populations in black phosphorus
Nano Lett. 21, 6171 (2021). DOI arXiv
C. W. Andersen et al.
OPTIMADE: an API for exchanging materials data
Sci. Data 8, 217 (2021). DOI arXiv
D. Legut, J. Spitaler, P. Pavone, and C. Draxl
Influence of carbon on energetics, electronic structure,and mechanical properties of TiAl alloys
New J. Phys. 23, 073048 (2021). DOI
R. Rodrigues Pela and C. Draxl
All-electron full-potential implementation of real-time TDDFT in exciting
Electronic Structure 3, 037001 (2021). DOI arXiv data
Z. Galazka, K. Irmscher, S. Ganschow, M. Zupancic, W. Aggoune, C. Draxl, M. Albrecht, D. Klimm, A. Kwasniewski, T. Schulz, M Pietsch, A. Dittmar, R. Grüneberg, U. Juda, R. Schewski, S. Bergmann, H. Cho, K. Char, T. Schröder, and M. Bickermann
Melt growth and physical properties of bulk LaInO₃ single crystals
phys. stat. sol (a) 218, 2100016 (2021). DOI data
F. Caruso, P. Amsalem, J. Ma, A. Aljarb, V. Tung, N. Koch, and C. Draxl
Two-dimensional plasmonic polarons in n-doped monolayer MoS₂
Phys. Rev. B 103, 205152 (2021). DOI arXiv
V. Begum, M. E. Gruner, C. Vorwerk, C. Draxl, and R. Pentcheva
Theoretical description of optical and X-ray absorption spectra of MgO including
many-body effects
Phys. Rev. B 103, 195128 (2021). DOI arXiv data
E. Shirley, J. Vinson, F. M. F. de Groot, H. Elnaggar, F. Frati, R. Wang, M. Delgado-Jaime, M. van Veenendaal, M. Haverkort, R. Green, Y. Kvashnin, A. Hariki, H. Ramanantoanina, C. Daul, B. Delley, M. Odelius, M. Lundberg, O. Kuhn, S. Bokarev, K. Gilmore, M. Stener, G. Fronzoni, P. Decleva, P. Kruger, M. Retegan, J. Fernandez-Rodriguez, G. van der Laan, Y. Joly, C. Vorwerk, C. Draxl, J. Rehr, A. Tanaka, and H. Ikeno,
2p x-ray absorption spectroscopy of 3d transition metal systems
J. Elec. Spec. 249, 147061 (2021). DOI
B. Buades, A. Picón, I. León, N. Di Palo, S. L. Cousin, C. Cocchi, E. Pellegrin, J. Herrero Martin, S. Mañas-Valero, E. Coronado, T. Danz, C. Draxl, M. Uemoto, K. Yabana, M. Schultze, S. Wall, and J. Biegert
Attosecond state-resolved carrier motion in quantum materials probed by soft X-ray XANES
Appl. Phys. Rev. 8, 011408 (2021). DOI
W. Aggoune, K. Irmscher, D. Nabok, C. Vona, S. B. Anooz, Z. Galazka, M. Albrecht, and C. Draxl
Fingerprints of optical absorption in the perovskite LaInO₃: Insight from many-body theory and experiment
Phys. Rev. B 103, 115105 (2021). DOI arXiv data
S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler
GIMS: Graphical Interface for Materials Simulations
J. Open Source Softw. 6, 2767 (2021). DOI
M. Birowska, M. Marchwiany, C. Draxl, and J. A. Majewski
Assessment of approaches for dispersive forces employing graphone as a case study
Comput. Mater. Sci. 186, 109940 (2021). DOI arXiv
M. Zupancic, W. Aggoune, T. Markurt, Y. Kim, Y. M. Kim, K. Char, C. Draxl, and M. Albrecht
Role of the interface in controlling the epitaxial relationship between orthorhombic LaInO₃ and cubic BaSnO₃
Phys. Rev. Materials 4, 123605 (2020). DOI arXiv data
J. Kim, A. Gulans, and C. Draxl
Work-function modification of PEG(thiol) adsorbed on the Au(111) surface: A first-principles study
Phys. Rev. Materials 4, 116001 (2020). DOI arXiv data
Z.-K. Han, D. Sarker, M. Troppenz, S. Rigamonti, C. Draxl, W. Saidi, and S. Levchenko
First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures
J. Appl. Phys. 128, 145302 (2020). DOI data
J. E. N. Swallow, C. Vorwerk, P. Mazzolini, P. Vogt, O. Bierwagen, A. Karg, M. Eickhoff, J. Schörmann, M. R. Wagner, J. W. Roberts, P. R. Chalker, M. J. Smiles, P. Murgatroyd, S. A. Razek, Z. W. Lebens-Higgins, L. F. J. Piper, L. A. H. Jones, P. K. Thakur, T.-L. Lee, J. B. Varley, J. Furthmüller, C. Draxl, T. D. Veal, and A. Regoutz
Influence of Polymorphism on the Electronic Structure ß-Ga₂O₃
Chem. Mater. 32, 8460 (2020). DOI arXiv data
C. Vorwerk, F. Sottile, and C. Draxl
Excitation Pathways in Resonant Inelastic X-ray Scattering of Solids
Phys. Rev. Research 2, 042003(R) (2020). DOI arXiv data
Q. Fu, F. Wu, B. Wang, Y. Bu, and C. Draxl
Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation
ACS Appl. Mater. Interfaces 12, 39352 (2020). DOI data
J. Kim, A. Gulans, and C. Draxl
Robust mixing in self-consistent linearized augmented planewave calculations
Electronic Structure 2, 037001 (2020). DOI arXiv data
S. Edalati-Boostan, C. Cocchi, and C. Draxl
MoTe₂ as a natural hyperbolic material across the visible and the ultraviolet region
Phys. Rev. Materials 4, 085202 (2020). DOI arXiv data
W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Akli Belkhir, and C. Draxl
Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures
Phys. Rev. Materials 4, 084001 (2020). DOI arXiv data
S. Tillack, A. Gulans, and C. Draxl
Maximally localized Wannier functions within the (L)APW+LO method
Phys. Rev. B 101, 235102 (2020). DOI arXiv data
N. Najafi, S. Lopez, D. Errandonea, P. Pavone, and C. Draxl
First-principles study of elastic and thermal properties of scheelite-type molybdates and tungstates
Mater. Today Commun. 24, 101089 (2020). DOI
F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, and C. Yang
Fast optical absorption spectra calculations for periodic solid state systems
Commun. Appl. Math. Comp. Sci. 15, 89 (2020). DOI arXiv
C. Penke, A. Marek, C. Vorwerk, C. Draxl, and P. Benner
High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem
Parallel Comput. 96, 102639 (2020). DOI
F. Brown-Altvater, G. Antonius, T. Rangel, M. Giantomassi, C. Draxl, X. Gonze, S. G. Louie, and J. B. Neaton
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Phys. Rev. B 101, 165102 (2020). DOI arXiv
D. Novko, F. Caruso, C. Draxl, and E. Cappelluti
Fingerprints of Hot Phonon Dynamics in MgB₂ in Ultrafast Raman Spectroscopy
Phys. Rev. Lett. 124 077001 (2020). DOI arXiv
F. Caruso, D. Novko, and C. Draxl
Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
Phys. Rev. B 101, 035128 (2020). DOI arXiv
D. Nabok, B. Höffling, and C. Draxl
Energy-level alignment at organic/inorganic interfaces from rst principles: Example of poly(para-phenylene) / rock-salt ZnO(100)
Chem. Mater. 31, 7143 (2019). DOI arXiv data
C. Vorwerk, B. Aurich, C. Cocchi, and C. Draxl
Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code
Electronic Structure, 1, 037001 (2019). DOI arXiv
C. Draxl and M. Scheffler
Big-Data-Driven Materials Science and its FAIR Data Infrastructure
Invited Perspective in Handbook of Materials Modeling (Andreoni W., Yip S. eds), Springer, Cham (2019). DOI arXiv
T. Vogel, S. Druskat, M. Scheidgen, C. Draxl, and L. Grunske
Challenges for verifying and validating scientific software in computational materials science
SE4Science '19 Proceedings of the 14th International Workshop on Software Engineering for Science, 25 (2019). DOI arXiv
K. W. Lau, C. Cocchi, and C. Draxl
Electronic and optical excitations of two-dimensional ZrS₂ and HfS₂ and their heterostructure
Phys. Rev. Materials 3, 074001 (2019). DOI arXiv data
C. Draxl and M. Scheffler
The NOMAD Laboratory: From Data Sharing to Artificial Intelligence
J. Phys. Mater. 2, 036001 (2019). DOI
W. Olovsson, T. Mizoguchi, M. Magnuson, S. Kontur, O. Hellman, I. Tanaka, and C. Draxl
Vibrational Effects in X-ray Absorption Spectra of 2D Layered Materials
J. Phys. Chem. C 123, 0688 (2019). DOI
P. Beyer, D. Pham, C. Peter, N. Koch, L. Grubert, S. Hecht, D. Nabok, C. Cocchi, C. Draxl, and A. Opitz
State-of-matter-dependent charge transfer interactions be-tween planar molecules for doping applications
Chem. Mater. 31 1237 (2019). DOI data
F. Caruso, M. Troppenz, S. Rigamonti, and C. Draxl
Thermally enhanced Fröhlich coupling in SnSe
Phys. Rev. B 99, 081104(R) (2019). DOI data
Q. Fu and C. Draxl
Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts
Phys. Rev. Lett. 122, 046101 (2019). DOI arXiv data
R. Schewski, K. Lion, A. Fiedler, C. Wouters, A. Popp, S. V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl, and M. Albrecht
Step-flow growth in homoepitaxy of β-Ga₂O₃ (100) – the influence of the miscut direction and faceting
Appl. Phys. Materials 7, 022515 (2019). DOI
O. Turkina, D. Nabok, A. Gulans, C. Cocchi, and C. Draxl
Electronic and optical excitations at the pyridine/ZnO(1010) hybrid interface
Adv. Theory Simul. 2 1800108 (2019). DOI data cover
C. Cocchi, T. Breuer, G. Witte, and C. Draxl,
Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs
Phys. Chem. Chem. Phys. 20, 29724 (2018). DOI data
L. Pithan, D. Nabok, C. Cocchi, P. Beyer, G. Duva, J. Simbrunner, J. Rawle, C. Nicklin, P. Schäfer, C. Draxl, F. Schreiber, and S. Kowarik
Molecular structure of the substrate-induced thin-film phase of tetracene
J. Chem. Phys. 149, 144701 (2018). DOI data
C. Draxl and M. Scheffler
NOMAD: The FAIR Concept for Big-Data-Driven Materials Science
MRS Bulletin 43, 676 (2018). DOI arXiv
R. Rodrigues Pela, A. Gulans, and C. Draxl
The LDA-1/2 method applied to atoms and molecules
J. Chem. Theory Comput. 14, 4678 (2018). DOI arXiv data
W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl
Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride
Phys. Rev. B 97, 241114(R) (2018). DOI data
S. Tian, Q. Fu, W. Chen, Q. Feng, Z. Chen, J. Zhang, W.-C. Cheong, R. Yu, L. Gu, J. Dong, J. Luo, C. Chen, Q. Peng, C. Draxl, D. Wang, and Y. Li
Carbon Nitride Supported Fe₂ Cluster Catalysts with Superior Performance for Alkene Epoxidation
Nature Commun. 9, 2353 (2018). DOI
F. Caruso, D. Novko, and C. Draxl
Phonon-assisted damping of plasmons in three- and two-dimensional metals
Phys. Rev. B 97, 205118 (2018). DOI arXiv
C. Vorwerk, C. Hartmann, C. Cocchi, G. Sadoughi, S. Habisreutinger, R. Felix, R. Wilks, H.J. Snaith, M. Bär, and C. Draxl
Exciton-dominated core-level absorption spectra of hybrid organic-inorganic lead halide perovskites
J. Phys. Chem. Lett. 9, 1852 (2018). DOI arXiv data
A. Gulans, A. Kozhevnikov, and C. Draxl
Microhartree precision in density functional theory calculations
Phys. Rev. B 97, 161105(R) (2018). DOI arXiv data
P. Corfdir, H. Li, O. Marquardt, G. Gao, M. Molas, J. Zettler, D. van Treeck, T. Flissikowski, M. Potemski, C. Draxl, A. Trampert, S. Fernandez-Garrido, H. Grahn, and O. Brandt
Crystal-phase quantum wires: One-dimensional heterostructures with atomically flat interfaces
Nano Lett. 18, 247 (2017). DOI
J. Gesenhues, D. Nabok, M. Rohlfing, and C. Draxl
Analytical representation of dynamical quantities in GW from a matrix resolvent
Phys. Rev. B 96 245124 (2017). DOI
F. Fan, H. Wu, D. Nabok, S. Hu, R. Wei, C. Draxl, and A. Stroppa
Electric-magneto-optical Kerr effect in a hybrid organic-inorganic perovskite
J. Am. Chem. Soc. 139, 12883 (2017). DOI
T. Olar, A. Manoharan, C. Draxl, H. Xie, E. Saucedo, L. E. Valle-Rios, K. Neldner, S. Schorr, M. Ch. Lux-Steiner, and I. Lauermann
Valence and conduction band edges of selenide and sulfide-based kesterites-a study by x-ray based spectroscopy and ab initio theory
Semicond. Sci. Technol. 32, 104010 (2017). DOI
R. Rodrigues Pela, A. Gulans, and C. Draxl
The LDA-1/2 method implemented in the exciting code
Comp. Phys. Commun. 220, 263 (2017). DOI
C. Draxl, F. Illas, and M. Scheffler
Open data settled in materials theory
Nature 548, 523 (2017). DOI Correspondence to DOI
C. Cocchi and C. Draxl
Understanding effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers
J. Phys.: Condens. Matter 29, 394005 (2017). arXiv DOI data
S. Ji, Y. Chen, Q. Fu, Y. Chen, J. Dong, W. Chen, Z. Li, Y. Wang, L. Gu, W. He, D. Wang, C. Chen, Q. Peng, Y. Huang, X. Duan, C. Draxl, and Y. Li
Confined Pyrolysis within Metal-Organic Frameworks to Uniform Ru₃ Clusters for Efficient Oxidation of Alcohols
J. Am. Chem. Soc. 139, 9795 (2017). DOI
Y. Gillet, S. Kontur, M. Giantomassi, C. Draxl, and X. Gonze
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
Sci. Rep. 7, 7344 (2017). DOI
C. Vorwerk, C. Cocchi, and C. Draxl
Addressing elctron-hole correlation in core excitations of solids: A first-principles all-electron approach based on many-body perturbation theory
Phys. Rev. B. 95, 155121 (2017). DOI arXiv data
M. Troppenz, S. Rigamonti, and C. Draxl
Predicting ground-state configurations and electronic properties of the thermoelectric clathrates Ba₈Al_xSi_46-x and Sr₈Al_xSi_46-x
Chem. Mater. 29, 2414 (2017). DOI arXiv cover data
W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Belkhir, and C. Draxl
Enhanced Light-Matter Interaction in Graphene/h-BN van der Waals Heterostructures
J. Phys. Chem. Lett. 8, 1464 (2017). DOI arXiv data
H. Li, C. Draxl, S. Wurster, R. Pippan, and L. Romaner
Impact of d-band filling on the dislocation properties of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory
Phys. Rev. B 95, 094114 (2017). DOI data
Q. Fu, C. Cocchi, D. Nabok, A. Gulans, and C. Draxl
Graphene-modulated photo absorption in adsorbed azobenzene monolayers
Phys. Chem. Chem. Phys. 19, 6196 (2017). DOI data
L. M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S. V. Levchenko, C. Draxl, and M. Scheffer
Learning physical descriptors for materials science by compressed sensing
New J. Phys. 19, 023017 (2017). DOI
O. I. Malyi, K. V. Sopiha, C. Draxl, and C. Persson
Stability and Electronic Properties of Phosphorene Oxides: From 0-dimensional to Amorphous 2-dimensional Structures
Nanoscale 9, 2428 (2017). DOI
R. Rodrigues Pela, U. Werner, D. Nabok, and C. Draxl
Probing the LDA-1/2 method as a starting point for G₀W₀ calculations
Phys. Rev. B 94, 235141 (2016). DOI
C. Cocchi, T. Moldt, C. Gahl, M. Weinelt, and C. Draxl
Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions
J. Chem. Phys. 145, 234701 (2016). arXiv DOI data
U. Hohenester and C. Draxl
Ab initio approach for gap plasmonics
Phys. Rev. B 94, 165418 (2016). DOI
P. Jain, A. Stroppa, D. Nabok, A. Marino, A. Rubano, D. Paparo, M. Matsubara, H. Nakotte, M. Fiebig, S. Picozzi, E. S. Choi, A. Cheetham, C. Draxl, N. Dalal, and V. Zapf
Switchable electric polarization and ferroelectric domains in a metal-organic-framework
npq Quantum Materials 1, 16012 (2016). DOI
C. Cocchi, H. Zschiesche, D. Nabok, A. Mogilatenko, M. Albrecht, Z. Galazka, H. Kirmse, C. Draxl, and C. T. Koch
Signatures of local environment from atom-resolved core spectroscopy in β-Ga₂O₃Phys. Rev. B 94, 075147 (2016). DOI arXiv data
L. Pardini, S. Löffler, G. Biddau, R. Hambach, U. Kaiser, C. Draxl, and P. Schattschneider
Mapping atomic orbitals with the transmission electron microscope: Images of defective graphene predicted from first-principles theory
Phys. Rev. Lett. 117, 036801 (2016). DOI
D. Nabok, A. Gulans, and C. Draxl
Accurate all-electron G₀W₀ quasiparticle energies employing the full-potential augmented planewave method
Phys. Rev. B 94, 035418 (2016). DOI arXiv
B. Klett, C. Cocchi, L. Pithan, S. Kowarik, and C. Draxl
Polymorphism in sexithiophene crystals: Relative stability and transition path
Phys. Chem. Chem. Phys. 18, 14603 (2016). DOI data
Q. Fu, D. Nabok, and C. Draxl
Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory
J. Phys. Chem. C 120, 11671 (2016). DOI data
K. Lejaeghere et al.
Reproducibility in density-functional theory calculations of solids
Science 351, aad3000 (2016). DOI data
C. Vorwerk, C. Cocchi, and C. Draxl
Layer Optics: Microscopic modeling of optical coeffcients in layered materials
Comp. Phys. Commun. 201, 119-125 (2016). DOI
X. Kong, H. Li, S. Albert, A. Bengoechea Encabo, M. Sachez-Garcia, E. Calleja, C. Draxl, and A. Trampert
Titanium induced polarity inversion in ordered (In,Ga)N/GaN nanocolumns
Nanotechnology 27, 065705 (2016). DOI
C. Cocchi and C. Draxl
Optical Spectra from Molecules to Solids: Insight from Many-body Perturbation Theory
Phys. Rev. B 92, 205126 (2015). DOI arXiv data
C. Cocchi and C. Draxl
Bound excitons and many-body effects in X-ray absorption spectra of azobenzene-functionalized self-assembled monolayers
Phys. Rev. B 92, 205105 (2015). arXiv DOI data
H. Li, L. Geelhaar, H. Riechert, and C. Draxl
Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN
Phys. Rev. Lett. 115, 085503 (2015). DOI data
A. Tavana, M. Akhavan, and C. Draxl
First-principles study on lattice instabilities and structural phase transitions in Ba doped La₂CuO₄Physica C 517, 20 (2015). DOI
E. I. Shneyder, J. Spitaler, E. E. Kokorina, I. A. Nekrasov, V. A. Gavrichkov, C. Draxl, and S.G. Ovchinnikov
Coupling of Hubbard fermions with phonons in La₂CuO₄: A combined study using density-functional theory and the generalized tight-binding method
J. Alloys Compd. 648, 258 (2015). DOI
S.-A. Savu, G. Biddau, L. Pardini, R. Bula, H. F. Bettinger, C. Draxl, T. Chassé, and M. Benedetta Casu
Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface
J. Phys. Chem. C 119, 12538 (2015). DOI
S. Rigamonti, S. Botti, C. Draxl, L. Reining, V. Veniard, and F. Sottile
Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme
Phys. Rev. Lett. 114, 146402 (2015). DOI
L. M. Ghiringhelli, J. Vybiral, S. V. Levchenko, C. Draxl, and M. Scheffler
Big Data of Materials Science - Critical Role of the Descriptor
Phys. Rev. Lett. 114, 105503 (2015). DOI arXiv
L. Pithan, C. Cocchi, H. Zschiesche, C. Weber, A. Zykov, S. Bommel, S. J. Leake, P. Schäfer, C. Draxl, and S. Kowarik
Light controls polymorphism in thin films of sexithiophene
Crystal Growth & Design 15, 1319 (2015). DOI data
C. Draxl, D. Nabok, and K. Hannewald
Organic/inorganic hybrid materials: Challenges for ab initio methodology
Acc. Chem. Res. 47, 3225 (2014). DOI
A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner, and C. Draxl
exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
J. Phys.: Condens. Matter (Topical Review) 26, 363202 (2014). DOI
A. Alkauskas, S. D. Schneider, C. Hébert, S. Sagmeister, and C. Draxl
Dynamic structure factors of Cu, Ag, and Au: A comparative study from first principles
Phys. Rev. B 88, 195124 (2013). DOI
M. Milko, P. Puschnig, E. Menna, J. Gao, M. A. Loi, and C. Draxl
Evidence of hybrid excitons in weakly interacting nano-peapods
J. Phys. Chem. Lett. 4, 2664 (2013). DOI
M. Gmitra, A. Matos-Abiague, C. Ambrosch-Draxl, and J. Fabian
Magnetic Control of Spin-Orbit Fields: A First-Principles Study of Fe/GaAs Junctions
Phys. Rev. Lett. 111, 036603 (2013). DOI
W. Olovsson, L. Weinhardt, O. Fuchs, I. Tanaka, P. Puschnig, E. Umbach, C. Heske, and C. Draxl
The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment
J. Phys.: Condens. Matter 25, 315501 (2013). DOI
E. Gamsjäger, Y. Liu, M. Rester, P. Puschnig, C. Draxl, H. Clemens, G. Dehm, and F.D. Fischer
Diffusive and massive phase transformations in Ti-Al-Nb alloys: Modeling and experiments
Intermetallics 38, 126 (2013). DOI
R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, and C. Draxl
ElaStic: A tool for calculating second-order elastic constants from first principles
Comp. Phys. Commun. 184, 1861 (2013). DOI
H. Gholizadeh, P. Puschnig, and C. Draxl
The influence of interstitial carbon on the γ-surface in austenite
Acta Mat. 61, 341 (2013). DOI
H. Jiang, R. I. Gómez-Abal, X. Li, C. Meisenbichler, C. Ambrosch-Draxl, and M. Scheffler
FHI-gap: A GW Code Based on the All-electron Augmented Plane Wave Method
Comp. Phys. Commun. 184, 348 (2013). DOI
C. Teichert, G. Hlawacek, A. Winkler, P. Puschnig, and C. Draxl
Ehrlich-Schwoebel Barriers and Island Nucleation in Organic Thin-Film Growth
in Small Organic Molecules on Surfaces: Fundamentals and Applications (Edts: H. Sitter, C. Draxl, and M. Ramsey), Springer Series in Materials Science, 173, pp 79-106, (2013). DOI
C. Simbrunner, G. Hernandez-Sosa, M. Oehzelt, R. Resel, F. Quochi, D. Nabok, T. Djuric, L. Romaner, P. Puschnig, C. Draxl, I. Salzmann, G. Schwabegger, I. Watzinger, M. Saba, A. Mura, G. Bongiovanni, and H. Sitter
Organic–Organic Heteroepitaxy–The Method of Choice to Tune Optical Emission of Organic Nano-fibers?
in Small Organic Molecules on Surfaces: Fundamentals and Applications(Edts: H. Sitter, C. Draxl, and M. Ramsey), Springer Series in Materials Science, 173, pp 49-78, (2013). DOI
P. Puschnig, G. Koller, C. Draxl, and M. G. Ramsey
The Structure of Molecular Orbitals Investigated by Angle-Resolved Photoemission
in Small Organic Molecules on Surfaces: Fundamentals and Applications (Edts: H. Sitter, C. Draxl, and M. Ramsey), Springer Series in Materials Science, 173, pp 3-23, (2013). DOI
I. Salzmann, A. Moser, M. Oehzelt, T. Breuer, X. Feng, Z.-Y. Juang, D. Nabok, R. G. Della Valle, S. Duhm, G. Heimel, A. Brillante, E. Venuti, I. Bilotti, C. Christodoulou, J. Frisch, P. Puschnig, C. Draxl, G. Witte, K. Müllen ,and N. Koch
Epitaxial growth of π-stacked perfluoropentacene on graphene-coated quartz
ACS Nano, 6, 10874 (2012). DOI
M. N. Popov, J. Spitaler, M. Mühlbacher, C. Walter, J. Keckes, C. Mitterer, and C. Draxl
The ideal work of separation of the TiO₂ (100)/(0001)Al₂O3 interface:
A first-principles study supported by experiment
Phys. Rev. B 86, 205309 (2012). DOI
M. Milko, P. Puschnig, and C. Draxl
Predicting the electronic structure of weakly interacting hybrid systems:
The example of nanosized pea-pod structures
Phys. Rev. B 86, 155416 (2012). DOI
A. Reyes-Huamantinco, P. Puschnig, C. Ambrosch-Draxl, O. E. Peil, and A. V. Ruban
Stacking-Fault Energy and Anti-Invar Effect in FeMn Alloys
Phys. Rev. B 86, 060201(R) (2012). DOI
P. Puschnig, P. Amiri, and C. Draxl
Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory
Phys. Rev. B 86, 085107 (2012). DOI
L. Pardini, F. Manghi, V. Bellini, and C. Ambrosch-Draxl
XMCD spectra based on density functional theory
in Linear and Chiral Dichroism in the Electron Microscope (Edt: P. Schattschneider), pp 79-99, Pan Stanford Publishing, 2012. DOI
X.-Z. Li, R. Gomez-Abal, H. Jiang, C. Ambrosch-Draxl, and M. Scheffler
Impact of widely used approximations to the G₀W₀ method: An all-electron
perspective
New J. Phys. 14, 023006 (2012). DOI
L. Pardini, V. Bellini, F. Manghi, and C. Ambrosch-Draxl
First-principles calculation of x-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
Comp. Phys. Commun. 183, 628 (2012). DOI
J. Henzl, P. Puschnig, C. Ambrosch-Draxl, A. Schaate, B. Ufer, P. Behrens, and K. Morgenstern
Preferred Pathway for a Molecular Photo Switch in Contact with a Surface
Phys. Rev. B 85, 035410 (2012). DOI
H. Li, S. Wurster, C. Motz, L. Romaner, C. Ambrosch-Draxl, and R. Pippan
Dislocation-core symmetry and slip planes in W alloys: Ab-initio calculations and micro-cantilever bending experiments
Acta Mat. 60, 748 (2012). DOI
H.-G. Flesch, S. Mathijessen, F. Gholamrezaie, A. Moser, A. Neuhold, J. Novak, S. Ponomarenko, Q. Shen, C. Teichert, G. Hlawacek, P. Puschnig, C. Ambrosch-Draxl, R. Resel, and D. de Leeuw
Microstructure and Phase Behavior of a Quinquethiophene Based Self-Assembled Monolayer as a Function of Temperature
J. Phys. Chem. C 115, 22925 (2011). DOI
P. Puschnig, E .-M. Reinisch, T. Ules, G . Koller, S. Soubatch, M. Ostler, L . Romaner, F. S. Tautz, C. Ambrosch-Draxl, and M. G . Ramsey
Orbital tomography: Deconvoluting photoemission spectra of organic molecules
Phys. Rev. B 84, 235427 (2011). DOI
M. Milko and C. Ambrosch-Draxl
Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene
Phys. Rev. B 84, 085437 (2011). DOI
J. Gao, P. Blondeau, P. Salice, E. Menna, B. Bártová, C. Hébert, J. Leschner, M. Milko, C. Ambrosch-Draxl, and M. A. Loi
Electronic Interactions Between "Pea" and "Pod": The Case of Oligothiophenes Encapsulated in Carbon Nanotubes
Small 7, 1721 (2011). DOI
D. Nabok, P. Puschnig, and C. Ambrosch-Draxl
noloco: An Efficient Implementation of van der Waals Density Functionals Based on a Monte-Carlo Integration Technique
Comp. Phys. Commun. 182, 1657 (2011). DOI
W. Olovsson, I. Tanaka, T. Mizoguchi, G. Radtke, P. Puschnig, and C. Ambrosch-Draxl
Al-L_2,3 edge X-ray absorption spectra in III-V semiconductors: Many-body perturbation theory in comparison with experiment
Phys. Rev. B 83, 195206 (2011). DOI
C. Simbrunner, D. Nabok, G. Hernandez-Sosa, M. Oehzelt, T. Djuric, R. Resel, L. Romaner, P. Puschnig, C. Ambrosch-Draxl, I. Salzmann, G. Schwabegger, I. Watzinger, and H. Sitter
Epitaxy of Rodlike Organic Molecules on Sheet Silicates - A Growth Model Based on Experiments and Simulations
J. Am. Chem. Soc. 133, 3056 (2011). DOI
T. Potocar, S. Lorbek, D. Nabok, Q. Shen, L. Tumbek, G. Hlawacek, P. Puschnig, C. Ambrosch-Draxl, C. Teichert, and A. Winkler
Initial stages of para-hexaphenyl film growth on amorphous mica
Phys. Rev. B 83, 075423 (2011). DOI
S. Berkebile, T. Ules, P. Puschnig, L. Romaner, G. Koller, A. J. Fleming, K. Emtsev, T. Seyller, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey
A momentum space view of the surface chemical bond
Phys. Chem. Chem. Phys. 13, 3604 (2011). DOI
I. Salzmann, D. Nabok, M. Oehzelt, S. Duhm, A. Moser, G. Heimel, P. Puschnig, C. Ambrosch-Draxl, J. P. Rabe, and N. Koch
Structure solution of the 6,13-pentacenequinone surface-induced polymorph by combining x-ray diffraction reciprocal-spacemapping and theoretical structure modeling
Crystal Growth & Design 11, 600 (2011). DOI
K. Glantschnig and C. Ambrosch-Draxl
Relativistic effects in the linear optical properties of Au, Pt, Pb, and W
New J. Phys. 12, 103048 (2010). DOI
P. Sony, A. Shukla, and C Ambrosch-Draxl
Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study
Phys. Rev. B 82, 035213 (2010). DOI
A. Alkauskas, S. Schneider, S. Sagmeister, C. Ambrosch-Draxl, and C. Hébert
Theoretical analysis of the momentum-dependent loss function of bulk Ag
Ultramicroscopy 110, 1081 (2010). DOI
A. Tkatchenko, L. Romaner, O. T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler
The Role of van der Waals Interactions in Organic Adsorbates and Organic/Inorganic Interfaces
MRS Bulletin 35, 435 (2010) (invited review). DOI
L. Romaner, C. Ambrosch-Draxl, and R. Pippan
Effect of Rhenium on the Dislocation Core Structure in Tungsten
Phys. Rev. Lett. 104, 195503 (2010). DOI
A. Loi, J. Gao, F. Cordella, P. Blondeau, E. Menna, B. Bŕrtovŕ, C. Hébert, S. Lazard, G. A. Bottone, M. Milko, and C. Ambrosch-Draxl
Encapsulation of Conjugated Oligomers in Single Wall Carbon Nanotubes: Towards Nano-Hybrids for Photonic Devices
Adv. Mater. 22, 1635 (2010). DOI
M. Chakraborty, J. Spitaler, P. Puschnig, and C. Ambrosch-Draxl
ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method
Comp. Phys. Commun. 181, 913 (2010). DOI
W. S. M. Werner, K. Glantschnig, and C. Ambrosch-Draxl
Optical constants and inelastic electron scattering data for 17 elemental metals
J. Phys. Chem. Ref. Data 38, 1013 (2009). DOI
M. Gmitra, S. Konschuh, C. Ertler, C. Ambrosch-Draxl, and J. Fabian
Band-structure topologies of graphene: spin-orbit coupling effects from first principles
Phys. Rev. B 80, 235431 (2009). DOI
C. Ambrosch-Draxl, D. Nabok, P. Puschnig, and C. Meisenbichler
The role of polymorphism in organic films: The oligoacenes investigated from first principles
New J. Phys. 11, 125010 (2009) (invited paper). DOI
J. Spitaler, E. Y. Sherman, and C. Ambrosch-Draxl
Lattice vibrations in CaV₂O₅ and their manifestations: A theoretical study
based on density functional theory
New J. Phys. 11, 113009 (2009). DOI
P. Puschnig, S. Berkebile, A. J. Fleming, G. Koller, K. Emtsev, T. Seyller, J. D. Riley, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey
Reconstruction of Molecular Orbital Densities from Photoemission Data
Science 326, 702 (2009). DOI
S. Berkebile, G. Koller, A. Fleming, P.Puschnig, C. Ambrosch-Draxl, K. Emtsev, T.Seyller, J. Riley, and M. Ramsey
The electronic structure of pentacene revisited
J. Electron. Spectrosc. Relat. Phenom. 174, 22 (2009). DOI
P. Puschnig and C. Ambrosch-Draxl
Excitons in Organic Semiconductors
C.R. Physique 10, 504 (2009) (invited review). DOI
E. Eidenberger, E. Stergar, H. Leitner, P. Staron, J. Spitaler, C. Ambrosch-Draxl, and H. Clemens
Combined use of small-angle neutron scattering and atom probe tomography for the analysis of precipitates in a Fe-15 m% Co-25 m% Mo alloy
Applied Physics A 97, 331 (2009). DOI
A. Eiguren, C.Ambrosch-Draxl, and P. M. Echenique
Self-consistently renormalized quasiparticles under the electron-phonon interaction
Phys. Rev. B 79, 245103 (2009). DOI
S. Sagmeister and C. Ambrosch-Draxl
Time-dependent density functional theory versus Bethe-Salpeter equation: An all-electron study
Phys. Chem. Chem. Phys. 11, 4451 (2009). DOI
L. Romaner, D. Nabok, P. Puschnig, E. Zojer, and C. Ambrosch-Draxl
Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111), and Cu(111)
New J. Phys. 11, 053010 (2009). DOI
S. Berkebile, G. Koller, P. Puschnig, C. Ambrosch-Draxl, F. Netzer, and M. G. Ramsey
Angle-resolved photoemission of chain-like molecules: the electronic band structure of sexithiophene and sexiphenyl
Appl. Phys. A 95, 101-105 (2009). DOI
W. Olovsson, I. Tanaka, P. Puschnig, and C. Ambrosch-Draxl
Near-edge structures from first principles all-electron Bethe-Salpeter equation calculations
J. Phys.: Condens. Matter 21, 104205 (2009). DOI
A. Moser, O. Werzer, H.-G. Flesch, M. Koini, D.-M. Smilgies, D. Nabok, P. Puschnig, C. Ambrosch-Draxl, M. Schiek, H.-G. Rubahn, and R. Resel
Crystal structure determination from two-dimensional powders: a combined experimental and theoretical approach: The example para-cyano-quaterphenylene
Eur. Phys. J. Special Topics 167, 59-65 (2009). DOI
S. G. Ovchinnikov, V. A. Gavrichkov, M. M. Korshunov, E. I. Shneyder, I. A. Nekrasov, E. E. Kokorina, Z. V. Pchelkina, C. Ambrosch-Draxl, and J. Spitaler
Multielectron approach to the electronic structure and mechanisms of superconductivity in high-Tc cuprates
J. Mag. Mag. Mat. 321, 917 (2009). DOI
W. Olovsson, I. Tanaka, T. Mizoguchi, P. Puschnig, and C. Ambrosch-Draxl
All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures
Phys. Rev. B 79, 041102(R) (2009). DOI
P. Puschnig, D. Nabok, and C. Ambrosch-Draxl
Toward an Ab-initio Describtion of Organic thin Film Growth
Springer Series in Solid State Sciences 129, 3 (2009).
A. Eiguren and C. Ambrosch-Draxl
Spin polarization and relativistic electronic structure of the 1x1 H/W(110) surface
New J. Phys. 11, 013056 (2009). DOI
L. Romaner, G. Heimel, C. Ambrosch-Draxl, and E. Zojer
The dielectric constant of self-assembled monolayers
Adv. Func. Mat. 18, 3999 (2008); Correction: ibid 21, 3400 (2011). DOI
R. Gómez-Abal, X. Li, M. Scheffler, and C. Ambrosch-Draxl
Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors
Phys. Rev. Lett. 101, 106404 (2008). DOI
J. Spitaler, E. Y. Sherman, and C. Ambrosch-Draxl
First-principles study of phonons, optical properties, and Raman spectra in MgV₂O₅
Phys. Rev. B 78, 064304 (2008). DOI
A. Eiguren and C. Ambrosch-Draxl
Wannier interpolation scheme for phonon-induced potentials: Application to bulk MgB₂, W, and the (1x1) H-covered W(110) surface
Phys. Rev. B 78, 045124 (2008). DOI
A. Eiguren and C. Ambrosch-Draxl
Complex Quasi-particle Band Structure Induced by Electron-Phonon Interaction: Band Splitting in the 1x1 Hydrogen Covered W(110) Surface
Phys. Rev. Lett. 101, 036402 (2008). DOI
G. Hlawacek, P. Puschnig, P. Frank, A. Winkler, C. Ambrosch-Draxl, and C. Teichert
Characterization of Step-Edge Barriers in Organic Thin-Film Growth
Science 321, 108 (2008). DOI
D. Nabok, P. Puschnig, and C. Ambrosch-Draxl
Cohesive and Surface Energies of π-Conjugated Organic Molecular Crystals
Phys. Rev. B 77, 245316 (2008). DOI
W. S. M. Werner, M. R. Went, M. Vos, K. Glantschnig, and C. Ambrosch-Draxl
Measurement and Density Functional Calculations of Optical Constants of Ag and Au from Infrared to VUV Wavelength
Phys. Rev. B 77 161404(R), (2008). DOI
P. Puschnig and C. Ambrosch-Draxl
First-principles approach to the understanding of π-conjugated organic semiconductors
Chemistry Monthly (Invited Review) 139, 389 (2008). DOI
S. Berkebile, P. Puschnig, G. Koller, M. Oehzelt, F. P. Netzer, C. Ambrosch-Draxl, and M. G. Ramsey
Electronic band structure of pentacene: An experimental and theoretical study
Phys. Rev. B 77, 115312 (2008). DOI
C. Ambrosch-Draxl, T. Thonhauser, and E. Ya. Sherman
The role of doping and pressure in Hg based high T_c cuprates
Curr. Appl. Phys. 8, 149 (2008). DOI
D. Nabok, P. Puschnig, C. Ambrosch-Draxl, O. Werzer, R. Resel and D.-M. Smilgies
Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations
Phys. Rev. B 76, 235322 (2007). DOI
P. Sony, P. Puschnig, D. Nabok and C. Ambrosch-Draxl
Importance of Van der Waals Interaction for Organic Molecule / Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype
Phys. Rev. Lett. 99, 176401 (2007). DOI
G. Koller, S. Berkebile, M. Oehzelt, P. Puschnig, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey
Intra- and Intermolecular Band Dispersion in an Organic Crystal
Science 317, 351 (2007). DOI pdf
C. Persson and C. Ambrosch-Draxl
A full-band FPLAPW+kˇp-method for solving the Kohn-Sham equation
Comp. Phys. Commun. 177, 280 (2007). DOI
S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, N. Helbig, S. Kurth, S. Pittalis, S. Shallcross, L. Nordström, and E. K. U. Gross,
First-principles Approach to Noncollinear Magnetism: Towards Spin Dynamics
Phys. Rev. Lett. 98, 196405 (2007). DOI
J. Spitaler, E. Ya. Sherman, and C. Ambrosch-Draxl
Zone-center phonons in NaV₂O₅: A comprehensive ab-initio study including
Raman spectra and electron-phonon interaction
Phys. Rev. B 75, 014302 (2007). DOI
C. Ambrosch-Draxl and E. Ya. Sherman
The puzzling Hg family revisited: a comprehensive study based on density functional theory
Iranian J. Phys. Res. 6, 103 (2006). pdf
P. Puschnig and C. Ambrosch-Draxl
Atomistic Modeling of Optical Properties of Thin Films
Adv. Eng. Mat. 8, 1151 (2006). DOI
C. Ambrosch-Draxl and E. Ya. Sherman
Inhomogeneity effects in oxygen doped HgBa₂CuO₄
Phys. Rev. B 74, 024503 (2006). DOI
C. Ambrosch-Draxl and J. O. Sofo
Linear optical properties of solids within the full-potential linearized augmented planewave method
Comp. Phys. Commun. 175, 1 (2006). DOI
C. Ambrosch-Draxl, S. Sagmeister, P. Puschnig, and K. Hummer
Excitonic effects in molecular crystals built up by small molecules
Chem. Phys. 325, 3 (2006). DOI
K. Hummer, P. Puschnig, S. Sagmeister, and C. Ambrosch-Draxl
Ab-initio study on the excitonic binding energies in organic semiconductors
Mod. Phys. Lett. B 20, 261 (2006). DOI
R. E. Alonso, S. Sharma, C. Ambrosch-Draxl, C. O. Rodriguez, and N. E. Christensen
Linear and non-linear optical properties of Li under pressure
Phys. Rev. B 73, 064101 (2006). DOI
G. Heimel, K. Hummer, C. Ambrosch-Draxl, W. Chunwachirasiri, M.J. Winokur, M. Hanfland, M. Oehzelt, A. Aichholzer, and R. Resel
Phase transition and electronic properties of fluorene: A joint experimental and theoretical high pressure study
Phys. Rev. B 73, 024109 (2006). DOI
K. Hummer and C. Ambrosch-Draxl
Electronic properties of oligoacenes from first principles
Phys. Rev. B 72, 205205 (2005). DOI
C. Battaglia, H. Cercellier, F. Clerc, L. Despont, M. G. Garnier, C. Koitzsch, P. Aebi, H. Berger, L. Forró, and C. Ambrosch-Draxl
Fermi-surface-induced lattice distortion in NbTe₂
Phys. Rev. B 72, 195114 (2005). DOI
S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and d-band Position
Phys. Rev. Lett. 95, 136402 (2005). DOI
K. Ahn, R. K. Kremer, A. Simon, W. G. Marshall, P. Puschnig, and C. Ambrosch-Draxl
Influence of Pressure on the Structure and Electronic Properties of the Layered Superconductor Y₂C₂I₂
J. Phys.: Condens. Matter 17, S3121 (2005). DOI
R. Laskowski, N. E. Christensen, G. Santi, and C. Ambrosch-Draxl
Bound excitons in GaN - an ab-initio study
Phys. Rev. B 72, 035204 (2005). DOI
K. Hummer, C. Ambrosch-Draxl, G. Bussi, A. Ruini, M. J. Caldas, E. Molinari, R. Laskowski, and N. E. Christensen
Ab-initio study of excitonic effects in conventional and organic semiconductors
phys. stat. sol. (b) 242, 1754 (2005). DOI
K. Hummer and C. Ambrosch-Draxl
Oligoacene exciton binding energies: Their dependence on molecular size
Phys. Rev. B 71, 081202(R) (2005). DOI
F. Ladstädter, U. Hohenester, P. Puschnig, and C. Ambrosch-Draxl
First-principles calculation of hot-electron scattering in metals
Phys. Rev. B 70, 235125 (2004). DOI
J. Spitaler, E. Ya. Sherman, and C. Ambrosch-Draxl
Raman scattering of vanadium ladder compounds from first principles
phys. stat. sol. (c) 1, 3146 (2004). DOI
C. Koitzsch, J. Hayoz, M. Bovet, F. Clerc, L. Despont, C. Ambrosch-Draxl, and P. Aebi
Fermi Surface Topology of Rare Earth Dihydrides
Phys. Rev. B 70, 1651114 (2004). DOI
J. Spitaler, E. Ya. Sherman, C. Ambrosch-Draxl, and H. G. Evertz
Optical properties, electron-phonon coupling and Raman scattering of vanadium ladder compounds
Phys. Rev. B 70, 125107 (2004). DOI
S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
Lithiation of InSb and Cu₂Sb: a theoretical investigation
Phys. Rev. B 70, 104100 (2004). DOI
M. Aichhorn, M. Hohenadler, E. Ya. Sherman, J. Spitaler, C. Ambrosch-Draxl, and H. G. Evertz
Charge ordering in quarter-filled ladder systems coupled to the lattice
Phys. Rev. B 69, 245108 (2004). DOI
C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
Pressure-induced hole doping in the Hg based cuprates
Phys. Rev. Lett. 92, 187004 (2004). DOI
K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
On the Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene
Phys. Rev. Lett. 92, 147402 (2004). DOI
C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
First-principles study on the creation of holes in high T_c cuprates
phys. stat. sol. 241, 1199 (2004). DOI
V. Bellini, F. Manghi, T. Thonhauser, and C. Ambrosch-Draxl
Structure optimization effects on the electronic properties of Bi₂Sr₂CaCu₂O₈
Phys. Rev. B 69, 184508 (2004). DOI
T. Thonhauser, H. Auer, E. Ya. Sherman, and C. Ambrosch-Draxl
First-principles study of Hg based cuprates under pressure
Phys. Rev. B 69, 104508 (2004). DOI
C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
Hole doping and inhomogeneous charge distribution in high T_c cuprates investigated from first principles
J. Supercond. 17, 215 (2004). DOI
V. Bellini, F. Manghi, and C. Ambrosch-Draxl
First-principles study of the normal state electronic properties of the Bi₂Sr₂CaCu₂O₈ cuprate superconductor
Materials Science & Engineering C 23/6-8, 855 (2004). DOI
J. Spitaler, E. Ya. Sherman, C. Ambrosch-Draxl, and H.- G. Evertz
Optical properties and Raman scattering of vanadium ladder compounds
Physica Scripta T109, 159 (2004). DOI
K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
Excitonic effects in anthracene under high pressure
Physica Scripta T109, 152 (2004). DOI
S. Sharma and C. Ambrosch-Draxl
Second-harmomic optical response from first-principles
Physica Scripta T109, 128 (2004). DOI
C. Ambrosch-Draxl
Augmented Planewave Methods
Physica Scripta T109, 48 (2004). DOI
T. J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J. V. Badding, and J. O. Sofo
Transport Properties from First Principles Calculations
Phys. Rev. B 68, 125210 (2003). DOI
F. Ladstädter, P. F. de Pablos, U. Hohenester, P. Puschnig, C. Ambrosch-Draxl, P. L. de Andres, F.-J. Garcia-Vidal, and F. Flores
Accurate hot-electron lifetimes in metals: A combined ab-initio calculation and ballistic electron-emission-spectroscopy analysis
Phys. Rev. B 68, 085107 (2003). DOI
G. Heimel, P. Puschnig, M. Oehzelt, K. Hummer, B. Koppelhuber-Bitschnau, F. Porsch, C. Ambrosch-Draxl, and R. Resel
High pressure studies on the packing forces and intermolecular interaction in polyphenyls
Mat. Res. Soc. Symp. Proc. 771, L7.22 (2003). DOI
M. Oehzelt, G. Heimel, R. Resel, P. Puschnig, K. Hummer, C. Ambrosch-Draxl, K. Takemura, and A. Nakayama
The Crystal Structure of Anthracene upto 22 GPa: a X-ray Diffraction Study
Mat. Res. Soc. Symp. Proc. 771, L7.11 (2003). DOI
P. F. de Pablos, P. L. de Andrés, F. Ladstädter, U. Hohenester, P. Puschnig, C. Ambrosch-Draxl, F.-J. Garcěa-Vidal, and F. Flores
Ballistic Electron Emission Spectroscopy Used as a Tool for Determining Accurate Hot-Electron Lifetimes in Metals
AIP Conference Proceedings 696, 829 (2003). DOI
J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl, and B. Johansson
First-principles Calculation of Superconductivity in Hole-doped LiBC: T_c=65K
Phys. Rev. B 68, 020504(R) (2003). DOI
S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
Optical Response of Solid CO₂ as a Tool for the Determination of the High Pressure Phase
Phys. Rev. B 68, 014111 (2003). DOI
M. Oehzelt, G. Heimel, R. Resel, P. Puschnig, K. Hummer, C. Ambrosch-Draxl, K. Takemura, and A. Nakayama
High Pressure X-ray study on Anthracene
J. Chem. Phys. 119, 1078 (2003). DOI
P. Puschnig, K. Hummer, C. Ambrosch-Draxl, G. Heimel, M. Oehzelt, and R. Resel
Electronic, optical, and structural properties of oligophenylene molecular crystals under high pressure: an ab-initio investigation
Phys. Rev. B 67, 235321 (2003). DOI
G. Heimel, P. Puschnig, M. Oehzelt, K. Hummer, B. Koppelhuber-Bitschnau, F. Porsch, C. Ambrosch-Draxl, and R. Resel
Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study
J. Phys.: Condens. Matter 15, 3375 (2003). DOI
K. Hummer, P. Puschnig, C. Ambrosch-Draxl, M. Oehzelt, and R. Resel
Calculated Optical Absorption of Anthracene under High Pressure
Synth. Met. 137, 935 (2003). DOI
M. Oehzelt, R. Resel, K. Hummer, P. Puschnig, C. Ambrosch-Draxl, and A. Nakayama
X-ray diffraction study of anthracene under high pressure
Synth. Met. 137, 913 (2003). DOI
P. Puschnig and C. Ambrosch-Draxl
Excitonic effects in 3D-polyacetylene
Synth. Met. 135-136, 415 (2003). DOI
K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
Ab-initio study of anthracene under high pressure
Phys. Rev. B 67, 184105 (2003). DOI
S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
Linear and second-order optical response of the III-V mono-layer superlattices
Phys. Rev. B 67, 165332 (2003). DOI
T. Thonhauser and C. Ambrosch-Draxl
Doping dependence of the electronic structure and the Raman-active modes in La_2-xBa_xCuO₄
Phys. Rev. B 67, 134508 (2003). DOI
J. Spitaler, C. Ambrosch-Draxl, E. Nachbaur, F. Belaj, H. Gomm, and F. Netzer
Bonding and physical properties of the scheelite type materials AgReO₄
and NaReO₄
Phys. Rev. B 67, 115127 (2003). DOI
P. Ravindran, A. Kjekshus, H. Fjellvĺg, P. Puschnig, C. Ambrosch-Draxl,
L. Nordström, and B. Johansson
Raman- and infrared-active phonons in superconducting and nonsuperconducting rare-earth transition-metal borocarbides from full-potential calculations
Phys. Rev. B 67, 104507 (2003). DOI
C. Ambrosch-Draxl, P. Süle, H. Auer, and E. Y. Sherman
Doping induced charge redistribution in the high temperature superconductor HgBa₂CuO_4+d
Phys. Rev. B 67, 100505(R) (2003). DOI
P. Puschnig and C. Ambrosch-Draxl
Optical absorption spectra of semiconductors and insulators including
electron-hole correlations: An ab-initio study within the LAPW method
Phys. Rev. B 66, 165105 (2002). DOI
T. Thonhauser, C. Ambrosch-Draxl, and D. J. Singh
Stress and Pressure within the Linearized-Augmented Plane-Wave Method
Solid State Commun. 124, 275 (2002). DOI
P. Puschnig and C. Ambrosch-Draxl
Suppression of Electron-Hole Correlations in 3D Polymer Materials
Phys. Rev. Lett. 89, 056405 (2002). DOI
G. Bussi, A. Ruini, E. Molinari, M. J. Caldas, P. Puschnig, and C. Ambrosch-Draxl
Interchain interaction and Davydov splitting in polythiophene crystals: an ab initio approach
Appl. Phys. Lett. 80, 4118 (2002). DOI
E. Ya. Sherman and C. Ambrosch-Draxl
Probing electron-phonon coupling in high T_c superconductors by the
site-selective isotope effect
Eur. Phys. J. B 26, 323 (2002). DOI
J. Kunes, P. Novák, P. M. Oppeneer, C. König, U. Rüdiger, G. Güntherodt, and C. Ambrosch-Draxl
The electronic structure of CrO₂ as deduced from its magneto-optical Kerr
spectra
Phys. Rev. B 65, 165105 (2002). DOI
E. Ya. Sherman, C. Ambrosch-Draxl, and O. V. Misochko
Resonant electronic Raman scattering in high T_c superconductors
Phys. Rev. B 65, 140510(R) (2002). DOI
M. Oehzelt, K. Weinmeier, G. Heimel, P. Puschnig, R. Resel, C. Ambrosch-Draxl, F. Porsch, and A. Nakayama
Structural properties of anthracene under high pressure
High Pressure Research, 22, 343 (2002). DOI
P. Puschnig, G. Heimel, K. Weinmeier, R. Resel, and C. Ambrosch-Draxl
High pressure studies on the optical and electronic properties of para-terphenyl
High Pressure Research 22, 105 (2002). DOI
C. Ambrosch-Draxl, H. Auer, R. Kouba, E. Ya. Sherman, P. Knoll, and M. Mayer
Raman scattering in YBa₂Cu₃O₇: a comprehensive theoretical study in comparison with experiments
Phys. Rev. B 65, 064501 (2002). DOI
R. Kouba, A. Taga, C. Ambrosch-Draxl, L. Nordström, and B. Johansson
Phonons and electron-phonon interaction by linear-response theory within the full-potential linearized augmented planewave method
Phys. Rev. B 64, 184306 (2001). DOI
K. Weinmeier, P. Puschnig, C. Ambrosch-Draxl, G. Heimel, E. Zojer, and
R. Resel
High pressure studies of polyaromatic molecular crystals: optical and electronic properties from first principles
Mat. Res. Soc. Symp. Proc. 665, C8.20 (2001). DOI
G. Heimel, E. Zojer, R. Resel, P. Puschnig, K. Weinmeier, and C. Ambrosch-Draxl
Structural properties of conjugated molecular crystals under high pressure
Mat. Res. Soc. Symp. Proc. 665, C5.8 (2001). DOI
G. Heimel, Q. Cai, C. Martin, P. Puschnig, W. Graupner, C. Ambrosch-Draxl, M. Chandrasekhar, and G. Leising
On the structure of oligophenyls
Synth. Met. 119, 371 (2001). DOI
P. Puschnig and C. Ambrosch-Draxl
Ab-initio study on the inter-molecular interactions in polythiophene
Synth. Met. 119, 245 (2001). DOI
C. Ambrosch-Draxl, P. Puschnig, E. Zojer, and G. Leising
Doping effects on the electronic and structural properties of poly(para-phenylene) investigated from first principles
Synth. Met. 119, 211 (2001). DOI
P. Puschnig, C. Ambrosch-Draxl, R. W. Henn, and A. Simon
Electronic properties and Raman spectra of rare-earth carbide halides
investigated from first principles
Phys. Rev. B 64, 024519-1 (2001). DOI
S. Monastra, F. Manghi, and C. Ambrosch-Draxl
Role of electron-electron correlation in valence states of YBa₂Cu₃O₇: low energy excitations and Fermi surface
Phys. Rev. B, 64, 020507(R) (2001). DOI
E. Ya. Sherman, C. Ambrosch-Draxl, P. Lemmens, G. Güntherodt, and P. H. M. Loosdrecht
Charge kinks as Raman scatterers in quater-filled ladders
Phys. Rev. B 63, 224305 (2001). DOI
P. Puschnig, C. Ambrosch-Draxl, G. Heimel, E. Zojer, R. Resel, G. Leising,
M. Kriechbaum, and W. Graupner
Pressure Studies on the Intermolecular Interactions in Biphenyl
Synth. Met. 116, 327 (2001). DOI
G. Heimel, P. Puschnig, Q. Cai, C. Martin, E. Zojer, W. Graupner, M. Chandrasekhar, H. R. Chandrasekhar, C. Ambrosch-Draxl, and G. Leising
High Pressure Raman Studies on the Structural Conformation of Oligophenyls
Synth. Met. 116, 163 (2001). DOI
P. Knoll, C. Ambrosch-Draxl, and H. Auer
Ab-initio calculations of Raman efficiencies
Proc. of the 17^th Int. Conference on Raman Spectroscopy, Beijing, p. 128 (2000), Wiley and Sons Ltd.
E. Ya. Sherman and C. Ambrosch-Draxl
Multiband electron-phonon coupling in the cuprates: phonon Raman scattering and charge fluctuations
Phys. Rev. B 62, 9713 (2000). DOI
E. Ya. Sherman and C. Ambrosch-Draxl
Resonant electronic Raman scattering in cuprate planes
Solid State Commun. 115, 669 (2000). DOI
M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, and N. E. Christensen
Electronic structure and ferroelectricity in SrBi₂Ta₂O₉
Phys. Rev. B 61, 14434 (2000). DOI
E. Y. Sherman and C. Ambrosch-Draxl
Raman Intensity in HTSC: Role of the States Near the Fermi Surface
Physica C 341-348, 2267 (2000). DOI
P. Puschnig and C. Ambrosch-Draxl
First-Principles Raman Studies on Rare-Earth Carbide Halides
Physica C 341-348, 2261 (2000). DOI
H. Auer, C. Ambrosch-Draxl, E. Y. Sherman, and R. Kouba
Theory of Isotope Effects in Raman Spectra of YBa₂Cu₃O₇Physica C 341-348, 2247 (2000). DOI
H. Auer, R. Kouba, and C. Ambrosch-Draxl
First Principles Raman Studies on YBa₂Cu₃O₇Physica C 341-348, 2245 (2000). DOI
C. Ambrosch-Draxl, Pavel A. Korzhavyi, and B. Johansson
First-Principles Study of Oxygen Ordering in YBa₂Cu₃O_7-xPhysica C 341-348, 1997 (2000). DOI
T. Thonhauser and C. Ambrosch-Draxl
Effect of Ba-Doping on Zone Boundary Phonons in La₂Cu0₄Physica C 341-348, 281 (2000). DOI
E. Ya. Sherman and C. Ambrosch-Draxl
Resonant Raman scattering in the superconducting cuprates: frozen-phonon versus perturbational approach
Eur. Phys. J. B 16, 251 (2000). DOI
T. Nautiyal, S. Auluck, P. Blaha, and C. Ambrosch-Draxl
Electronic Structure and Optical Properties of ThPd₃ and UPd₃Phys. Rev. B 62, 15547 (2000). DOI
S.-C. Yang, W. Graupner, S. Guha, P. Puschnig, C. Martin, H. R. Chandrasekhar, M. Chandrasekhar, G. Leising, C. Ambrosch-Draxl, and U. Scherf
Geometry Dependent Electronic Properties of Highly Fluorescent Conjugated Molecules.
Phys. Rev. Lett. 85, 2388 (2000). DOI
M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, and N. E. Christensen
First-principles investigation of SrBi₂Ta₂O₉
Ferroelectrics 237, 49 (2000). DOI
R. Kouba, C. Ambrosch-Draxl, P. Korzhavyi, and B. Johansson
First-principles investigations of structural properties, phonons, and vacancy ordering in YBa₂Cu₃0_7-x.
Proceedings of the First Regional Conference on Magnetic and Superconducting Materials (MSM99),Tehran, Eds. M. Akhavan, J. Jensen, and K. Kitazawa, World Scientific, p. 259 (2000).
E. Zojer, N. Koch, P. Puschnig, F. Meghdadi, A. Niko, R. Resel, C. Ambrosch-Draxl, M. Knupfer, J. Fink, J.L. Brédas, and G. Leising
Structure, morphology and optical properties of highly ordered films of para-sexiphenyl.
Phys. Rev. B 61, 16 538 (2000). DOI
C. Ambrosch-Draxl and R. Kouba
Pressure study of crystal structure, phonons, and electronic properties of YBa₂Cu₃0₇.
J. Low Temp. Phys. 117, 443 (1999). DOI
P. Korzhavyi, C. Ambrosch-Draxl, and B. Johansson
Ab initio study of the vacancy ordering in YBa₂Cu₃0_7-x.
J. Low Temp. Phys. 117, 395 (1999). DOI
S.-Ch. Yang, W. Graupner, S. Guha, P. Puschnig, Ch. Martin, H. R. Chandrasekhar, M. Chandrasekhar, G. Leising, and C. Ambrosch-Draxl
Influence of Molecular Geometry on the Photoexcitations of Highly Emissive Organic Semiconductors.
SPIE Proceedings 3797, 26 (1999). DOI
I. I. Mazin, D. J. Singh, and C. Ambrosch-Draxl
Transport, optical and electronic properties of the half metal CrO₂
J. Appl. Phys. 85, 6220 (1999). DOI
R. Kouba, C. Ambrosch-Draxl and B. Zangger
Structure optimization of YBa₂Cu₃0₇ and its influence on phonons and Fermi surface.
Phys. Rev. B 60, 9321 (1999). DOI
S. Sharma, C. Ambrosch-Draxl, M. A. Kahn, P. Blaha, and S. Auluck
Optical properties and band structure of 2H-WSe₂
Phys. Rev. B 60, 8610 (1999). DOI
P. Puschnig and C. Ambrosch-Draxl
Density functional study for the oligomers of poly(para-phenylene): band structures and dielectric tensors.
Phys. Rev. B 60, 7891 (1999). DOI
S. Sharma, T. Nautiyal, G. S. Singh, S. Auluck, P. Blaha, and C. Ambrosch-Draxl
Electronic structure of 1T-TiS₂
Phys. Rev. B 59, 14833 (1999). DOI
C. Ambrosch-Draxl , P. Puschnig, R. Resel, and G. Leising
Electronic properties of PPP oligomers investigated from first-principles
Synth. Met. 101, 673 (1999). DOI
P. Puschnig, C. Ambrosch-Draxl, R. Resel, and G. Leising
Calculated optical properties of PPP oligomers
Synth. Met. 101, 671 (1999). DOI
A. Niko, E. Zojer, F. Meghdadi, C. Ambrosch-Draxl, and G. Leising
Geometry dependent absorption and emission of para-hexaphenyl
Synth. Met. 101, 662 (1999). DOI
I. I. Mazin, D. J. Singh, and C. Ambrosch-Draxl
Transport, optical and electronic properties of the half-metal CrO₂
Phys. Rev.B 59, 411 (1999). DOI
R. Kouba and C. Ambrosch-Draxl
Investigation of A_1g phonons in YBa₂Cu₃0₇ by means of linearized-augmented-plane-wave atomic-force calculations
Phys. Rev. B 56, 14 766 (1997). DOI
B. Zangger and C. Ambrosch-Draxl
Geometry effects on the electronic and optical properties of YBa₂Cu₃O₇
Z. Phys. B 104, 779 (1997). DOI
R. Kouba and C. Ambrosch-Draxl
Volume dependence of the A_1g phonons in YBa₂Cu₃O₇
Z. Phys. B 104, 777 (1997). DOI
C. Ambrosch-Draxl, R. Kouba and P. Knoll
First-principles band-structure calculations as a tool for the quantitative
interpretation of Raman spectra of high temperature superconductors
Z. Phys. B 104, 687 (1997). DOI
B. Zangger and C. Ambrosch-Draxl
Fermi surface analysis of YBa₂Cu₃0₇ by full-potential LAPW calculations
Physica C 282-287, 1635 (1997). DOI
R. Kouba and C. Ambrosch-Draxl
Theoretical investigations of structural and vibronic properties of YBa₂Cu₃0₇ by first-principles atomic-force calculations
Physica C 282-287, 1637 (1997). DOI
C. Ambrosch-Draxl and R. Abt
Optical properties of Poly(p-phenylene-vinylene) from first-principles calculations
Synth. Met. 85, 1099 (1996). DOI
R. Kouba, R. Abt and C. Ambrosch-Draxl
A_1g phonons in YBa₂Cu₃O₇ by first-principles atomic-force calculations
Czech. J. Phys. 46, Suppl. 2, 923 (1996). DOI
A. Niko, F. Meghdadi, C. Ambrosch-Draxl, P. Vogl, and G. Leising
Optical Absorbance of Oriented Thin Films
Synth. Met. 76, 177 (1996). DOI
B. Kohler, S. Wilke, M. Scheffler, R. Kouba and C. Ambrosch-Draxl
Force calculation and atomic-structure optimization for the full-potential
linearized augmented plane-wave code WIEN
Comp. Phys. Commun. 94, 31-47 (1996). DOI
R. Abt, R. Kouba, and C. Ambrosch-Draxl
Electronic properties of YBa₂Cu₃O_6.5 compared to YBa₂Cu₃O₇
in Anharmonic Properties of High-T_c Cuprates,
Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
World Scientific, Singapur, 236-239 (1995).
P. Knoll and C. Ambrosch-Draxl
Raman scattering of atomic vibrations in anharmonic potentials
in Anharmonic Properties of High-T_c Cuprates,
Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
World Scientific, Singapur, 220-227 (1995).
C. Ambrosch-Draxl, R. Abt and P. Knoll
The role of the apex oxygen for the electronic properties of YBa₂Cu₃O₇ and its relation to Raman scattering
in Anharmonic Properties of High-T_c Cuprates,
Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
World Scientific, Singapur, 236-239 (1995).
C. Ambrosch-Draxl, J. A. Majewski, P. Vogl, and G. Leising
First principles studies of structural and optical properties of poly(para-phenylene)
Phys. Rev. B 51, 9668-9676 (1995). DOI
C. Ambrosch-Draxl, J. A. Majewski, P. Vogl, G. Leising, R. Abt, and K. D. Aichholzer
Optical and electronic properties of poly(para-phenylene) by first principles calculations and experimental results
Synthetic Metals 69, 411-414 (1995). DOI
C. Ambrosch-Draxl, R. Abt, and R. Kouba
Optical properties of YBa₂Cu₃O_7-x determined from full potential LAPW calculations
Physica C 235-240, 2119 (1994). DOI
P. Knoll, C. Ambrosch-Draxl, M. Mayer, R. Abt, and E. Holzinger-Schweiger
First principles calculation of the Raman spectrum related to the apical oxygen vibration in YBa₂Cu₃O₇
Physica C 235-240, 2117 (1994). DOI
C. Ambrosch-Draxl, P. Knoll, R. Abt, M. Mayer, and E. Holzinger-Schweiger
Ab-initio calculation of fundamental and overtone Raman-spectra Proceedings of the XIV. International Conference of Raman Spectroscopy,
Eds. N. T. Yu and X. Y. Li, (Additional Volume), 95-96 (1994).
C. Ambrosch-Draxl
Anharmonic effects related to the apical oxygen vibration in YBa₂Cu₃0₇ by LAPW calculations
Proceedings of the second international workshop on Phase separation in
Cuprate Superconductors, Cottbus, Germany, Eds. E. Sigmund and K. A. Müller, Springer Verlag, Berlin, p. 360-364 (1994). DOI
C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
Electronic structure of PrBa₂Cu₃O₇ from LAPW band structure calculations
J. Phys.: Condens. Matter 6, 2347-2356 (1994). DOI
C. Ambrosch-Draxl and P. Knoll
Lattice dynamical potential of the apical oxygen in YBa₂Cu₃O₇
Physica B 194-196, 2091-2092 (1994). DOI
R. Abt, C. Ambrosch-Draxl, and P. Knoll
Optical response of high temperature superconductors by full potential LAPW band structure calculations
Physica B 194-196, 1451(1994). DOI
C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
Electric field gradient calculations for PrBa₂Cu₃O₇
in Electronic Properties of High Temperature Superconductors,
Springer Series in Solid-State Sciences 113, 430-433 (1993). DOI
C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
Electronic structure of YBa₂Cu₄O₈ compared to YBa₂Cu₃O₇
in Physics and Materials Sciences of High Temperature Superconductors, II, Eds. R. Kossowsky, B. Raveau, D. Wohlleben and S. K. Patapis,
NATO ASI Series E, Vol. 209, Kluwer Academic Publishers, 365-379 (1992). DOI
C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
Electronic structure and electric field gradients for YBa₂Cu₄O₈ from density functional calculations
Phys. Rev. B 44, 5141-5147 (1991). DOI
Claudia Ambrosch-Draxl and K. Schwarz
Local-Spin-Density Calculations of Antiferromagnetic YBa₂Cu₃O₆ and La₂CuO₄
Solid State Commun. 77, 45-48 (1991). DOI
C. Ambrosch-Draxl, P. Blaha and K. Schwarz
Charge distribution and electric field gradient calculations for YBa₂Cu₃O_7-x
in Electronic Properties of High Temperature Superconductors and Related Compounds, Springer Series in Solid-State Sciences 99, 338-342 (1990). pdf
K. Schwarz, P. Blaha, and C. Ambrosch-Draxl
Charge distribution and electric field gradients in YBa₂Cu₃O₇ by band structure calculations
Int. J. Quantum Chem. 38, 339-347 (1990). DOI
C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
Calculation of EFGs in high Tc superconductors
Hyp. Int. 61, 1117-1120 (1990). DOI
K. Schwarz, C. Ambrosch-Draxl, and P. Blaha
Charge distribution and electric field gradients in YBa₂Cu₃O_7-x
Phys. Rev. B 42, 2051 (1990). DOI
C. Ambrosch-Draxl, P. Blaha and K. Schwarz
Electric field gradients calculation for YBa₂Cu₃O_7-x
Physica C 162-164, 1353 (1989). DOI
C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
Electric-field gradients calculation for YBa₂Cu₃O_7-xJ. Phys.: Condens. Matter 1, 4491 (1989) (Letter to the Editor). DOI
P. Blaha, P. Sorantin, C. Ambrosch, and K. Schwarz
Calculation of the electric field gradient tensor from energy band structures
Hyp. Int. 51, 917-924 (1989). DOI

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