Abstract
In the framework of density functional theory along with GGA (generalized gradient approximation), incorporated in Wien2k code has been utilized to explore structural, electronic and mechanical properties of SrNbO3 (SNO). It has been found that spin-polarized phase of SNO is most stable at 60 GPa with the calculated lattice constant of 3.801 angstrom. The calculated lattice constant and bulk modulus at 0 GPa are found to be in agreement with literature. Thepresent calculations predict thatSNO is stableand antiferromagnetic in nature up to 60 GPa. The calculated charge density contours and Cauchy pressure depicts majority of the bonding nature between the content atoms of SNO is ionic with a small contribution of covalent bond. The band-gap is found traverse from indirect R-Gamma gap under 0 GPa to wider direct Gamma-Gamma gap under 60 GPa. Furthermore, calculated elastic constants, C-11, C-12 and C-44 suggest that compound is stable up to 60 GPa and exhibits ductile, anisotropic nature. Beneficial electronic and mechanical applications are predicted for SNO that could be used in optoelectronic applications.