Influence of pressure on electro-mechanical properties of SrNbO3: A DFT study

Abstract

In the enclosure 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 Å. The calculated lattice constant and bulk modulus at 0 GPa are found to be in agreement with literature. The present calculations predict that SNO is stable and 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-Г gap under 0 GPa to wider direct Г-Г gap under 60 GPa. Furthermore, calculated elastic constants, C11, C12 and C44 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.