Magneto-electronic, mechanical, thermoelectric and thermodynamic properties of ductile perovskite Ba2SmNbO6

Abstract

We have extensively explored crystal properties based on the structural optimization inclusive of elasto-mechanical, thermoelectric and thermodynamics of double layered perovskite Ba22+Sm3+Nb5+O62−. The generalised gradient approximation (GGA) within Perdew-Burke-Ernzerhof (PBE) functional along with Hubbard correction (U) were integrated to figure out exact electronic structure. Magnetic inetarctions suggest ferromagnetic phase as stable phase as also confirmed by thermodynamic calculations. Spin dependent band structures along with density of states envisages its perfect half-metallic character with a direct band gap of 3.32 eV under GGA + U approximation. The elastic properties has been evaluated to descript its mechanical strength, which convey its ductile nature. Boltzmann theory is employed to check the thermoelectric response, where Seebeck coefficient of 211.4 μVK−1 and power-factor of 1.12 × 1011 W/mK2s is seen. Furhter, the lattice thermal conductivity via Slack's equation is found to be 1.04 W/mK at room temperature which show a decaying trend towards high temperatures. The high temperature and pressure variation of thermodynamic properties were calculated using the quasi-harmonic Debye approximation to descript its stability.