First-principle investigation of magnetic coupling mechanism in hypothesized A-site-ordered perovskite YMn3Sc4O12

Authors

  • Hongping Li,

    1. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    2. Graduate School, Chinese Academy of Sciences, Beijing 10049, People's Republic of China
    Search for more papers by this author
  • Shuhui Lv,

    1. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    2. Graduate School, Chinese Academy of Sciences, Beijing 10049, People's Republic of China
    Search for more papers by this author
  • Yijia Bai,

    1. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    2. Graduate School, Chinese Academy of Sciences, Beijing 10049, People's Republic of China
    Search for more papers by this author
  • Yanjie Xia,

    1. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    2. Graduate School, Chinese Academy of Sciences, Beijing 10049, People's Republic of China
    Search for more papers by this author
  • Xiaojuan Liu,

    Corresponding author
    1. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    • State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    Search for more papers by this author
  • Jian Meng

    Corresponding author
    1. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    • State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China
    Search for more papers by this author

  • Our computational analysis indicates that the AFM characteristic within YMn3Al4O12 is primarily induced by the (MnAO)A(OAMn) extended superexchange. Delicate structural modification within (MnAO)A(OAMn) segment is realized by the substitution of Y with La and Lu, OAO distance is found to be the key parameter to determine its coupling strength in this interaction, which further verify the proposed extended superexchange magnetic coupling mechanism within YMn3Al4O12.

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 Mn3+ is in the high-spin state. More importantly, by comparison to YMn3Al4O12, we point out that the empty Sc 3d orbital provides the Mn[BOND]O[BOND]Sc[BOND]O[BOND]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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

Ancillary