ELECTRONIC BAND STRUCTURE, OPTICAL, THERMAL AND BONDING PROPERTIES OF XMg2O4(X = Si, Ge) SPINEL COMPOUNDS

Abstract

Bonding nature as well as structural, optoelectronic and thermal properties of the cubic X Mg 2 O 4(X = Si , Ge ) spinel compounds have been calculated using a full-potential augmented plane-wave plus local orbitals (FP-APW+lo) method within the density functional theory. The exchange-correlation potential was treated with the PBE-GGA approximation to calculate the total energy. Moreover, the modified Becke–Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The computed ground-state parameters (a, B, B′ and u) are in excellent agreements with the available theoretical data. Calculations of the electronic band structure and bonding properties show that these compounds have a direct energy band gap (Γ-Γ) with a dominated ionic character and the TB-mBJ approximation yields larger fundamental band gaps compared to those obtained using the PBE-GGA. Optical properties such as the complex dielectric function ε(ω), reflectivity R(ω) and energy loss function L(ω), for incident photon energy up to 40 eV, have been predicted. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effects of pressure P and temperature T on the thermal expansion coefficient, Debye temperature and heat capacity for the considered compounds are investigated for the first time.