First principles vibrational dynamics of magnesium telluride
Yazarlar (1)
Prof. Dr. Gökhan GÖKOĞLU Karabük Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Physics and Chemistry of Solids (Q3) | ||
| Dergi ISSN | 0022-3697 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2010 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-09-2010 |
| Cilt / Sayı / Sayfa | 71 / 9 / 1388–1392 | DOI | 10.1016/j.jpcs.2010.06.013 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022369710002015 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| The lattice dynamics of large-gap semiconductor MgTe compound at various crystallographic phases; rocksalt (B1), zincblende (B3), NiAs (B81) and wurtzite (B4), has been investigated from first principles calculations based on density functional theory (DFT) within plane-wave pseudopotential method and generalized gradient approximation (GGA) of the exchange-correlation functional. The static equation of states of the compound has been studied with Vinet equation of states. The ground state of the compound is a fourfold coordinated wurtzite structure, which is consistent with experiments and recent theoretical calculations. Full phonon dispersion spectra of all related phases of the MgTe have been calculated using density functional perturbation theory within the linear-response approach. In view of the total energy calculations and the obtained vibrational spectra, it can be emphasized that the MgTe … |
| Anahtar Kelimeler |
| A. Semiconductors | C. Ab initio calculations | D. Electronic structure | D. Lattice dynamics |
Science Direct
First principles vibrational dynamics of magnesium telluride
| Atıf Sayıları | |
| Web of Science | 10 |
| Scopus | 9 |
| Google Scholar | 10 |