Ab-initio simulations of MgTiO3 oxide at different pressure

Abstract We employ Wien2k code, an all-electron scheme based on density functional theory (DFT) to explore the structural, thermodynamic, mechanical and opto-electronic behavior of MgTiO3 (MTO) oxide in the pressure range 0–200 GPa. The structural, mechanical and thermodynamic stabilities of MTO are discussed in terms of Goldschmidt's tolerance factor, enthalpy of formation and Born stability criteria, respectively. Mechanical nature is further discussed by calculating the Debye temperature, wave velocity, Pugh's and Poisson's ratios. The electron density (n) and specific heat capacity (Cv) of electrons are explained in details. The pressure up to 200 GPa, with the step of 50 GPa, is implemented in order to tune the electronic properties where a direct to indirect band gap transition is observed. We further explored the refraction of light (ultraviolet region), dielectric constant and the optical behavior of MTO.