A study of structural, electronic, elastic, phonon properties, and transition mechanism of wurtzite CdTe under high pressure
Yazarlar (3)
Çağatay Yamçıçıer Gazi Üniversitesi, Türkiye
Prof. Dr. Cihan KÜRKÇÜ Kırşehir Ahi Evran Üniversitesi, Türkiye
Ziya Merdan Gazi 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 | 07-2020 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-07-2020 |
| Cilt / Sayı / Sayfa | 105 / 1 / 106209–0 | DOI | 10.1016/j.solidstatesciences.2020.106209 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1293255820300728 | ||
| Özet |
| Ab initio computational methods based on density functional theory to study the structural, electronic, elastic and phonon properties of Cadmium Telluride (CdTe) were applied. SIESTA method was used for calculations with the generalized gradient approximation (GGA) for the exchange-correlation functional and norm-conserving Troullier-Martins pseudopotentials. Our calculations are carried out to investigate the high-pressure behavior of the hexagonal wurtzite structured CdTe corresponding to the space group of P6 3 mc. When increased hydrostatic pressure was applied on this structure of CdTe, phase transformation was obtained to a cubic structure with space group Fm 3‾ m at 10 GPa. During this phase transformation, the transition path was predicted as follows: P 6 3 mc→ P 2 1→ Cmc 2 1→ P 2 1→ P 2 1/m→ Pmn 2 1→ Pmmn→ Fm 3‾→ Fm 3‾ m. As the pressure continued to increase, phase … |
| Anahtar Kelimeler |
| Elastic constants | Electronic structure | Phase transition | Phonon | Transition Path |
Science Direct
A study of structural, electronic, elastic, phonon properties, and transition mechanism of wurtzite CdTe under high pressure
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 20 |
| Scopus | 13 |
| Web of Science | 14 |