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 SrTa2O6 were computed using density functional theory via two computation codes, namely Wien2k and ABINIT. The findings reveal that SrTa2O6 is a wide bandgap semiconductor with 4.6 eV using the TB-mBJ approximation. The results of bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factors, and Debye's temperature were obtained and discussed in detail. Moreover, The ductile behavior and structural stability mechanism were also explained.