Pressure-induced phase transitions, electronic, elastic and vibrational properties of zinc oxide under high pressure
Yazarlar (3)
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
Ziya Merdan Gazi Üniversitesi, Türkiye
Çağatay Yamçıçıer Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Indian Journal of Physics (Q3) | ||
| Dergi ISSN | 0973-1458 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2019 |
| Kabul Tarihi | 25-09-2018 | Yayınlanma Tarihi | 17-01-2019 |
| Cilt / Sayı / Sayfa | 93 / 8 / 979–989 | DOI | 10.1007/s12648-018-01365-8 |
| Makale Linki | http://link.springer.com/10.1007/s12648-018-01365-8 | ||
| 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 to the cubic NaCl (B1) structure with space group was successfully observed. A transition was also observed from to another cubic CsCl (B2) structure with space group for ZnO. These phase transitions which occur around 9 and 119.5 GPa 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 |
| 61.50.Ks | 61.50.−f | 64.60.−I | 71.15.−m | Bulk crystals | Electronic structure calculations | Phase transitions | Pressure |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 13 |
| Scopus | 9 |
| Web of Science | 8 |