Half-metallic behavior and electronic structure of Sr 2CrMoO 6 magnetic system

Abstract

Complex perovskite materials with the A 2BB′O 6 formula have been recently studied because of their peculiar magnetic and electronic properties. The origin of magnetism in the double perovskite Sr 2FeMoO 6 brought these properties again into discussion. Recently, a new interaction mechanism was proposed for cases in which the hybridization of 3d and 2p levels of Mo with the 3d Fe levels is responsible for the half-metallic behavior in the Sr 2FeMoO 6 material. We report on LAPW ab initio calculations within the generalized gradient approximation (GGA) to density functional theory (DFT) for another double perovskite, namely, Sr 2CrMoO 6. Our results show that this is also a half-metallic system. We correlate our results with an extension of the recent model proposed by Sarma to explain the conduction mechanism in this compound.