Half-metallic ferromagnetic behavior of cubic lanthanide based on perovskite-type oxide NdCrO₃: first-principles calculations

In this study, theoretical investigation on structural, electronic and magnetic properties of the cubic perovskite oxide NdCrO₃ has been performed within density functional theory. The exchange and correlation potential is treated by three approximations: generalized gradient approach of Perdew, Burke and Ernzerhof (GGA–PBE), GGA plus band correlated Hubbard parameter (GGA + U) scheme and GGA plus Tran–Blaha-modified Becke–Johnson (TB-mBJ–GGA) approximation which has been used to describe the energy band gap more accurately. Structural results found in the course of this study are in perfect agreement with experimental measurements and show that the ground state of the studied compound is ferromagnetic. The electronic band structures and density of states display a half-metallic behavior of the cubic perovskite NdCrO₃ with an indirect band gap in minority spin. The magnetic study shows that the total magnetic moment of 6 μB mainly originates from the both atoms Nd and Cr. The integer value confirms a half-metallic nature of the studied material. Consequently, the NdCrO₃ is a promising candidate for the useful spintronic applications. (author)