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- Title
First-principles study of structural, electronic, elastic and phonon properties of spinel oxides.
- Authors
Candan, Abdullah; Uğur, Gökay
- Abstract
The structural, electronic, elastic and phonon properties of the cubic spinels AB2O4 ( 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 ( and ), bulk modulus , elastic constants , shear modulus and ratio are in good agreement with the previously reported results. The phonon dispersion curves of the AB2O4 ( 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.
- Subjects
PHONONS; SPINEL group; GERMANIUM compounds; COMPLEX compounds; ELECTRIC properties of metals; ELASTIC properties of metals; DENSITY functional theory; BULK modulus
- Publication
Modern Physics Letters B, 2016, Vol 30, Issue 3, p-1
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S0217984916500020