| Yazarlar |
Doç. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| 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 NaCI-type (BI) structure (space group: Fm (3) over barm) 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: Pm (3) over barm) at high pressure. This transformation is based on two intermediate states with space group R (3) over barm 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 the values reported in the literature. |
| Anahtar Kelimeler |
| ab initio, intermediate state, phase transition, enthalpy, electronic structure |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Canadian Journal of Physics |
| Dergi ISSN | 0008-4204 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2019 |
| Cilt No | 97 |
| Sayı | 7 |
| Sayfalar | 797 / 802 |
| Doi Numarası | 10.1139/cjp-2018-0606 |
| Makale Linki | http://www.nrcresearchpress.com/doi/10.1139/cjp-2018-0606 |
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 1 |
| Google Scholar | 2 |
