Electronic and magnetic properties of Sr2MoBO6 (B=W, RE, Os): Investigation of possible half metal

Abstract The magnetic ordering temperatures of Sr2CrBO6 (B=W, Re, Os) are the top three in the class of double perovskites so far, whereas among them only Sr2CrWO6 is a half metal. In this study, by substituting Cr with Mo, Sr2MoBO6 is investigated by using the density functional theory. The calculated results indicate that all the three Mo-based compounds exhibit the half metallic nature, in particular Sr2MoOsO6 is a compensated half metal. On the other hand, Sr2MoBO6 is estimated to have at least a comparable magnetic ordering temperature with that of Sr2CrOsO6 (experimental value of 725 K). Therefore, we expect that Sr2MoBO6 (B=W, Re, Os) would be promising candidates as spintronic materials.