Structural evolution and electronic properties of CaS: An ab initio study
Yazarlar (3)
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
Çağatay Yamçıçıer Gazi Üniversitesi
Mustafa Kurban Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | SOLID STATE SCIENCES (Q2) | ||
| Dergi ISSN | 1293-2558 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2019 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 90 / 1 / 14–20 | DOI | 10.1016/j.solidstatesciences.2019.02.003 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1293255819300020 | ||
| Özet |
| CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm 3¯ m. In this work, the structural and electronic properties of CaS were investigated by considering the Density Functional calculations within the framework of Generalized Gradient Approximation (GGA) under high pressure. The structural change was found at the B1 type structure of CaS. B1 type structure transformed into another cubic CsCl (B2) type structure with symmetry Pm 3¯ m at 36.6 GPa. An intermediate state with symmetry R 3¯ m was predicted during this transition. Besides, the effects of the pressure on the electronic properties of CaS were also studied. Both the B1 and B2 type structures exhibited semiconducting behaviors with direct band gaps at the Γ-point and R-point, respectively. Intermediate state was searched during this phase change first time in detail. The obtained results were compared with experimental and theoretical … |
| Anahtar Kelimeler |
| Ab-initio | Electronic structure | Enthalpy | Intermediate state | Phase transition |
Science Direct
Structural evolution and electronic properties of CaS: An ab initio study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 10 |
| Scopus | 1 |
| Web of Science | 10 |