First principles study of structural, electronic, elastic and phonon properties of AB2O4 (A = Ge, Si B= Mg, Zn, Cd) spinel oxides
Yazarlar (2)
Prof. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Modern Physics Letters B | ||
| Dergi ISSN | 0217-9849 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2016 |
| Cilt / Sayı / Sayfa | 30 / 3 / 1650002–165000211 | DOI | 10.1142/S0217984916500020 |
| Makale Linki | http://www.worldscientific.com/doi/10.1142/S0217984916500020 | ||
| Özet |
| The structural, electronic, elastic and phonon properties of the cubic spinels AB(2)O(4) (A = Ge, Si; B = Mg, Zn, Cd) compounds at zero pressure are investigated via density functional theory (DFT) using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. It has been shown that the predicted values of the structural parameters (a(0) and u), bulk modulus (B), elastic constants (C-ij), shear modulus G and B/G ratio are in good agreement with the previously reported results. The phonon dispersion curves of the AB(2)O(4) (A = Ge, Si; B = Mg, Zn, Cd) are calculated for the first time using the direct method. The estimated phonon spectra indicate that GeMg2O4, GeZn2O4, GeCd2O4, SiMg2O4 and SiZn2O4 are dynamically stable in the cubic spinel structure. |
| Anahtar Kelimeler |
| Spinel oxides, band gap, elastic constants, phonon dispersion curves |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 11 |
| Google Scholar | 15 |