First-Principles Calculations of Structural, Electronic, Optical, Vibrational, Dielectric, and Elastic Properties of Tetragonal Mg2TiO4 and Mg2TiO4:Mn4+
In this study, first-principles simulations of inverse spinel Mg2TiO4 (MTO) and MTO:Mn4+ on the base of the tetragonal phase were performed within the linear combination of atomic orbitals (LCAO) approximation of density functional theory (DFT), as implemented in CRYSTAL23 computer code. The effect of Mn doping on the...