An Ab-initio Study of Structural and Electronic Properties of CaTe under High Pressure
Yazarlar (1)
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry A (Q4) | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2019 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 93 / 11 / 2226–2232 | DOI | 10.1134/S0036024419110165 |
| Makale Linki | http://link.springer.com/10.1134/S0036024419110165 | ||
| Özet |
| The crystal structure of the CaTe compound is studied up to 150 GPa under high hydrostatic pressure using the density functional theory (DFT) with the generalized gradient approximation (GGA). Pressure-volume relationships, structural transitions and electronic properties in CaTe compound are investigated using Siesta method. CaTe crystallizes in the NaCl-type (B1) structure (space group: \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Fm\bar {3}m$$\end{document}) at ambient conditions, and transforms to CsCl-type (B2) structure (space group: \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb … |
| Anahtar Kelimeler |
| ab-initio | CaTe | intermediate state | phase transition |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 4 |
| Web of Science | 2 |