Elucidating DFT study on structural, electronic, thermal and elastic properties of SrTcO3 by using GGA and mBJ approach

摘要

Generalized gradient approximation and Modified Becke and Johnson (mBJ) potential scheme, within density functional theory, has been implemented to evaluate the structural, electronic and thermo-elastic attributes of SrTcO3. The structural stability of the very compound has been probed from tolerance factor, elastic stability criterion and ground state optimizations. In the study of electronic properties, formation of band-gap has been resolved by using density of states and from electron spin density contour plots. It is for the first time that mechanical and thermodynamical properties have been studied in terms of elastic constants, melting temperature, enthalpy of formation and Debye temperature. Our results have shown that SrTcO3 exhibit a stable ductile nature that makes it a convincing candidate for high temperature electronic applications.