title: First-principle investigation of magnetic coupling mechanism in hypothesized a-site-ordered perovskite YMn₃Sc₄O₁₂.
abstract: We have systematically investigated the electronic and magnetic properties of hypothesized A-site-ordered perovskite YMn₃Sc₄O₁₂ using first-principle calculation based on the density functional theory. Our calculated results predict that YMn₃Sc₄O₁₂ is both thermodynamically and mechanically stable and its ground state is antiferromagnetic insulator. The Mn(3+) is in the high-spin state. More importantly, by comparison to YMn₃Sc₄O₁₂, we point out that the empty Sc 3d orbital provides the Mn--O--Sc--O--Mn superexchange interaction, which is similar to its isostructural perovskite CaCu₃Ti₄O₁₂, and enhances the antiferromagnetic interaction between Mn ions. From these calculations, we can clearly see that the empty 3d orbital plays an important role to realize superexchange interaction.
authors.affiliation: State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.
authors.forename: Hongping
authors.initials: H
authors.lastname: Li
authors.forename: Shuhui
authors.initials: S
authors.lastname: Lv
authors.forename: Yijia
authors.initials: Y
authors.lastname: Bai
authors.forename: Yanjie
authors.initials: Y
authors.lastname: Xia
authors.forename: Xiaojuan
authors.initials: X
authors.lastname: Liu
authors.forename: Jian
authors.initials: J
authors.lastname: Meng