Ab initio study on Pb2FeOsO6 and possible half metallicity via Na doping

Abstract

Abstract Pb2FeOsO6, with an Fe-Os antisite occupancy of about 16%, was synthesized recently and measured to be a cubic ferrimagnetic semiconductor with a high magnetic ordering temperature (Tc) of 280 K. We performed an investigation on Pb2FeOsO6 by using the density functional theory. Our calculated results indicate that Pb2FeOsO6 crystallizes into tetragonal symmetry and is a C-type antiferromagnet. After doping with Na, the system experiences a transition from C-type antiferromagnetic state to ferrimagnetic state, and the half-filled Os5+ t2g orbitals cross the Fermi level owning to the injection of holes. Therefore, the Na-doped Pb2FeOsO6 exhibits a half metallic nature. Moreover, the Tc raises significantly by Na doping. Therefore, we expect that the Na-doped Pb2FeOsO6 would be promising candidates as spintronic material.