Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort

In this study, the structural, optical, and elastic properties of tetragonal MgTa 2 O 6 and orthorhombic MgNb 2 O 6 were determined using the Wien2k and ABINIT computational programs with the aid of density functional theory. The results imply that both compounds are classified as wide band gap semiconductor with 4.143 eV (for MgTa 2 O 6 ) and 3.653 eV (for MgNb 2 O 6 ) with PBEsol-GGA + TB-mBJ approximation. The findings of bulk modulus, shear modulus, Young modulus, Poisson’s ratio, and anisotropy factors were determined and discussed in detail. The ductile behavior and the mechanism of structural stability were also explained.