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Stoliaroff, A., Jobic, S. & Latouche, C. (2018) PyDEF 2.0: An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User Interface. J. Comput. Chem. 39 2251–2261.
Added by: Richard Baschera (2018-12-20 08:24:17) Last edited by: Richard Baschera (2018-12-20 08:30:32) |
| Type de référence: Article DOI: 10.1002/jcc.25543 Numéro d'identification (ISBN etc.): 0192-8651 Clé BibTeX: Stoliaroff2018a Voir tous les détails bibliographiques  |
Catégories: MIOPS Mots-clés: computation, Defects, dft, electronic-structure, gui, initio molecular-dynamics, optical-properties, post-treatment, semiconductors, solid state, thin-films, total-energy calculations, vasp, visualization, wave basis-set Créateurs: Jobic, Latouche, Stoliaroff Collection: J. Comput. Chem. |
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Herein we present an open-source program automating the post-treatment of solid-state ab initio calculations performed with VASP, the most used solid-state simulation package. The program plots Density of States (DOS) and Band Diagrams, enabling the user to conduct efficiently a detailed study of electronic properties of a material. Our tool includes a complete module dedicated to point defects studies, proposing various corrections which can be activated at will and innovative property calculations such as defect concentrations. This is the first program of its kind to offer a direct plot of the stability domain of the studied matrix with respect to its components' chemical potentials. We also implemented the retrieval of optical indices (1) and (2), the computation of the refractive and extinction coefficients (n, k) and the reflexivity R of the material. All features of the piece of software are available through a thoroughly designed user-friendly, elegant and efficient Graphical User Interface (GUI) to be accessible to material scientists with various expertises, from both the experimental and theoretical sides. All figures are of publishable quality and can be customized as desired. (c) 2018 Wiley Periodicals, Inc.
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