| Yazarlar |
Doç. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi |
Gokay Ugur
|
| 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 |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Modern Physics Letters B |
| Dergi ISSN | 0217-9849 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2016 |
| Cilt No | 30 |
| Sayı | 3 |
| Sayfalar | 1650002 / 165000211 |
| Doi Numarası | 10.1142/S0217984916500020 |
| Makale Linki | http://www.worldscientific.com/doi/10.1142/S0217984916500020 |
| Atıf Sayıları | |
| SCOPUS | 9 |
| Google Scholar | 13 |
