PyDEF 2.0 : An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User Interface
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 39(2018), 26 vom: 05. Okt., Seite 2251-2261 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2018
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article DFT GUI VASP defects post-treatment solid state |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. 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 ɛ1 and ɛ2 , 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. © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 20.11.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25543 |