Systematic study on magnetic moment in double perovskite

Half-metal antiferromagnet (HM-AFM) is one of the candidates in novel spintronic application due to spin-polarized carrier with zero spin moment. During two decade, a lot of compositions of HM-AFM have been theoretically proposed including spinels, Heusler compounds, double perovskites, and so on. It is known that d orbital occupations of magnetic ions must be combined complementarily in order to achieve spin compensation. However, d orbital occupations of them can be subtly affected by crystal structure and concomitant electronic interaction. In this following, we revisit previously proposed HM-AFM double perovskites using first-principles calculation inspecting spin and orbital magnetic moment and electronic structure. Spin moment compensation in calculated double perovskites is checked as expected, and calculated spin moment and d orbital occupancy are reanalyzed in this talk.