High-pressure structural phase transitions, electronic properties, and intermediate states of CaSe
Yazarlar (1)
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 | 07-2019 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 97 / 7 / 797–802 | DOI | 10.1139/cjp-2018-0606 |
| Makale Linki | http://www.nrcresearchpress.com/doi/10.1139/cjp-2018-0606 | ||
| Özet |
| In this study, ab initio calculations have been carried out to understand the effect of extreme external pressure on the crystal structure of CaSe. The crystal structure of CaSe, a calcium chalcogen, is studied using density functional theory (DFT) with the generalized gradient approximation (GGA) up to 250 GPa under high hydrostatic pressure. Structurally CaSe crystallizes in cubic NaCl-type (B1) structure (space group: ) at ambient conditions. The results indicated that CaSe undergoes a structural phase transition from this cubic structure to another cubic CsCl-type (B2) structure (space group: ) at high pressure. This transformation is based on two intermediate states with space group and C2/m. Additionally, the electronic band structures and density of states for the obtained B1 and B2 structures of CaSe have been calculated. According to these calculations, obtained band gap values are in good agreement with … |
| Anahtar Kelimeler |
| Ab initio | Electronic structure | Enthalpy | Intermediate state | Phase transition |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 2 |
| Web of Science | 2 |