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First‐principle investigation of magnetic coupling mechanism in hypothesized A‐site‐ordered perovskite YMn 3 Sc 4 O 12
Author(s) -
Li Hongping,
Lv Shuhui,
Bai Yijia,
Xia Yanjie,
Liu Xiaojuan,
Meng Jian
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21946
Subject(s) - superexchange , antiferromagnetism , isostructural , perovskite (structure) , crystallography , density functional theory , condensed matter physics , ground state , coupling (piping) , chemistry , spin (aerodynamics) , physics , materials science , computational chemistry , crystal structure , atomic physics , thermodynamics , metallurgy
We have systematically investigated the electronic and magnetic properties of hypothesized A‐site‐ordered perovskite YMn 3 Sc 4 O 12 using first‐principle calculation based on the density functional theory. Our calculated results predict that YMn 3 Sc 4 O 12 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 YMn 3 Al 4 O 12 , we point out that the empty Sc 3 d orbital provides the MnOScOMn superexchange interaction, which is similar to its isostructural perovskite CaCu 3 Ti 4 O 12 , and enhances the antiferromagnetic interaction between Mn ions. From these calculations, we can clearly see that the empty 3 d orbital plays an important role to realize superexchange interaction. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011