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Pean, E., Vidal, J., Jobic, S. & Latouche, C. (2017) Presentation of the PyDEF post-treatment Python software to compute publishable charts for defect energy formation. Chem. Phys. Lett. 671 124–130.
Added by: Richard Baschera (2017-04-28 13:01:15) Last edited by: Richard Baschera (2017-04-28 13:13:47) |
| Type de référence: Article DOI: 10.1016/j.cplett.2017.01.001 Numéro d'identification (ISBN etc.): 0009-2614 Clé BibTeX: Pean2017 Voir tous les détails bibliographiques  |
Catégories: MIOPS Mots-clés: 1st-principles calculations, alpha-fe2o3, bandgap, benchmark, semiconductors, solids, wave basis-set Créateurs: Jobic, Latouche, Pean, Vidal Collection: Chem. Phys. Lett. |
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| Résumé |
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In this paper we present a new software, Python for Defect Energy Formation (PyDEF), especially dedicated to the calculation of defect formation energy including its various corrections as developed by the theoretical community through the years. This program offers an intuitive graphical user interface which allows one to easily compute the corrected formation energy of any defect using theoretical calculation results. PyDEF is particularly suited for semiconductor materials as it includes finite size error corrections due to spurious intercell interactions as it is able to plot the formation energy of the different charge states and to determine the more stable ones as a function of the Fermi energy. Moreover PyDEF is able to plot Density Of States (DOS) with various parameters such as the projection on atoms or atomic species allowing a more comprehensive representation of defect-related electronic states. This software is developed in such a way that even non specialist or coder can use it and easily and quickly obtain reliable results. (C) 2017 Elsevier B.V. All rights reserved.
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