Investigation of the structural and electronic properties of CdS under high pressure: an ab initio study
Yazarlar (3)
Çağatay Yamçıçıer Gazi Üniversitesi
Ziya Merdan Gazi Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Canadian Journal of Physics (Q3) | ||
| Dergi ISSN | 0008-4204 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2018 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 96 / 2 / 216–224 | DOI | 10.1139/cjp-2017-0257 |
| Makale Linki | http://www.nrcresearchpress.com/doi/10.1139/cjp-2017-0257 | ||
| Özet |
| An ab initio constant pressure study is carried out to explore the behaviour of cadmium sulfide (CdS) under high hydrostatic pressure. We have studied the structural properties of CdS using density functional theory (DFT) under pressure up to 200 GPa. CdS crystallizes in a wurtzite (WZ)-type structure under ambient conditions. CdS undergoes a structural phase transition from the hexagonal WZ-type structure with space group P63mc to cubic NaCl-type structure with space group. Another phase transition is obtained from NaCl-type structure to the orthorhombic CdS-III-type structure with space group Pmmn. The first transformation proceeds via seven intermediate states with space group Cmc21, P21, Pmn21, P21/m, Pmmn, I4/mmm, and Cmcm. The latter transformation is based on two intermediate states with space groups Immm and P21/m. These phase transitions are also studied by total energy and enthalpy … |
| Anahtar Kelimeler |
| Ab initio | CdS | Intermediate states | Phase transitions |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 25 |
| Scopus | 3 |
| Web of Science | 22 |