| Yazarlar |
Doç. Dr. Cihan KÜRKÇÜ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Ziya Merdan
Gazi Üniversitesi, Türkiye |
|
Çağatay Yamçıçıer
|
| Özet |
| In this work, the crystal structure of the ZnO was studied under high hydrostatic pressure using ab initio calculations. Pressure-volume relationships and structural transitions in ZnO were investigated using Siesta method. A first-order transition from the hexagonal wurtzite (B4) structure with space group P63mc to the cubic NaCl (B1) structure with space group Fm3m was successfully observed. A transition was also observed from Fm3m to another cubic CsCl (B2) structure with space group Pm 3m for ZnO. These phase transitions which occur around 9 and 119.5GPa were also analyzed from the total energy and enthalpy calculations. In addition, electronic, elastic and vibrational properties of ZnO were analyzed based on the high pressure. |
| Anahtar Kelimeler |
| Phase transitions, Electronic structure calculations, Pressure, Bulk crystals |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Indian Journal of Physics |
| Dergi ISSN | 0973-1458 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 08-2019 |
| Cilt No | 93 |
| Sayı | 8 |
| Sayfalar | 979 / 989 |
| Doi Numarası | 10.1007/s12648-018-01365-8 |
| Makale Linki | http://link.springer.com/10.1007/s12648-018-01365-8 |
| Atıf Sayıları | |
| WoS | 5 |
| SCOPUS | 6 |
| Google Scholar | 8 |
