More¶

How to cite `CELL`¶

If you use CELL for your research, please cite it with:

CELL: a Python package for cluster expansion with a focus on complex alloys

S. Rigamonti, M. Troppenz, M. Kuban, A. Hübner, and C. Draxl

arXiv preprint, arXiv:2310.18223 (2023)

Psi-k highlight October 2023 (view PDF)

The following list provides an overview of publications that use CELL:

CELL: a Python package for cluster expansion with a focus on complex alloys

S. Rigamonti, M. Troppenz, M. Kuban, A. Hübner, and C. Draxl

arXiv preprint, arXiv:2310.18223 (2023)

Psi-k highlight October 2023 (view PDF)
Investigation of the Pd(1−x)Znx alloy phase diagram using ab initio modelling approaches

L. Kabalan, I. Kowalec, S. Rigamonti, M. Troppenz, C. Draxl, C. R. A. Catlow, and A. J. Logsdail

Journal of Physics: Condensed Matter 35, 405402 (2023)

https://dx.doi.org/10.1088/1361-648X/ace01a
Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates

M. Troppenz, S. Rigamonti, J. O. Sofo, and C. Draxl

Phys. Rev. Lett. 130, 166402 (2023)

https://link.aps.org/doi/10.1103/PhysRevLett.130.166402

https://doi.org/10.1103/PhysRevLett.130.166402
First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures

Z.-K. Han, D. Sarker, M. Troppenz, S. Rigamonti, C. Draxl, W. A. Saidi, and S. V. Levchenko

Journal of Applied Physics 128, 145302 (2020)

https://doi.org/10.1063/5.0020625
Predicting ground-state configurations and electronic properties of the thermoelectric clathrates Ba8AlxSi46-x and Sr8AlxSi46-x

M. Troppenz, S. Rigamonti, and C. Draxl

Chem. Mater. 29, 2414 (2017). arXiv, DOI, Journal cover, Data (NOMAD).