Comprehensive theoretical investigation of electronic, structural, optical, elastic, and thermodynamic properties of orthorhombic SrTa₂O₆ compound

Abstract

The structural, optical, dynamic, elastic, and thermodynamical properties of orthorhombic SrTa<sub>2</sub>O<sub>6 </sub>were computed using density functional theory with two computation codes namely Wien2K and ABINIT. The findings reveal that SrTa<sub>2</sub>O<sub>6</sub> is a wide bandgap semiconductor with 4.6 eV using TB-mBJ approximation. The results of Bulk modulus, Shear modulus, young modulus, Poisson ratio, anisotropy factors, and Debye temperature were obtained and discussed in detail. The ductile behavior and structural stability mechanism were also explained.