First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO3 perovskite oxide

Abstract

Theoretical investigation on electronic structural, magnetic, mechanical and thermodynamic properties of SrPuO3 perovskite oxide has been accomplished within density functional theory (DFT). For exchange correlations generalized gradient approximation (GGA), on-site coulomb repulsion (GGA + U) and modified Becke-Johnson (mBJ) have been used. The calculated structural parameters including lattice constant were found in good agreement with the available experimental and theoretical results. The spin polarized electronic band structure and density of states present half-metallic nature for the compound with majority spin (spin up states) as metallic and minority spin (spin down states) as semi-conducting. The large value of magnetic moment equal to 4 μB was found for the compound. Elastic and mechanical properties have been predicted under ambient conditions. Moreover, thermodynamic parameters like Debye temperature (θD), specific heat (CV), entropy (S) etc have been calculated using quasi-harmonic Debye model under different temperature and pressure values.