Effect of spin orbit coupling on antiperovskites: Sr3BO (B = Pb, Sn)

Abstract

Abstract We present a comprehensive investigation examining the influence of spin–orbit coupling on structural, electronic, vibrational elastic, mechanical, and thermoelectric properties of cubic antiperovskites: Sr3PbO and Sr3SnO using first principles calculation. The incorporation of spin–orbit coupling has led to significant effect on physical properties by emergence of topological phase in both studied antiperovskites. The spin–orbit coupling has remarkable effect on the electronic properties by giving rise to separation of Valence band and Conduction band at Γ point and also by the origin of anti-crossing band feature with band gap of 27 meV and 16 meV at for Sr3PbO and Sr3SnO respectively along line adjoining Γ-X high symmetry points of Brillioun Zone. The inclusion of spin–orbit coupling brings about appreciable softening in the values of elastic, mechanical parameters and vibrational frequencies of phonon spectra. The incorporation of spin–orbit coupling has improved the thermoelectric performance by enhancing Seebeck coefficient and reducing thermal conductivity. The present simulation tends to simulate experimental research for constructive electronic, spintronics and thermoelectric applications.