ELECTRONIC BAND STRUCTURE, OPTICAL, THERMAL AND BONDING PROPERTIES OF XMg2O4(X = Si, Ge) SPINEL COMPOUNDS
Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbès – 22000, Algeria
Theoretical Physics Laboratory, Tlemcen University – 13000, Algeria
Department of Physics, Faculty of Sciences, Sidi Bel-Abbès University – 22000, Algeria
Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000, Algeria
Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbès – 22000, Algeria
Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan
Magnetic Materials Laboratory, Department of Physics, Faculty of Sciences, University of Sidi Bel-Abbès – 22000, Algeria
Bonding nature as well as structural, optoelectronic and thermal properties of the cubic XMg2O4(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.



