Is Hund's second rule responsible for the orbital magnetism in solids?

被引:156
作者
Solovyev, IV
Liechtenstein, AI
Terakura, K
机构
[1] JRCAT Angstrom Technol Partnership, Tsukuba, Ibaraki 305, Japan
[2] Forschungszentrum Julich, D-52425 Julich, Germany
[3] JRCAT NAIR, Tsukuba, Ibaraki 305, Japan
关键词
D O I
10.1103/PhysRevLett.80.5758
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We argue that the key parameter responsible for the exchange-correlation enhancement of the orbital magnetic moments in solids is "Hubbard U" rather than the intra-atomic Hund's second rule coupling, being consistent with a more general concept of the orbital polarization. This leads us to a unified rotationally invariant local density approximation (LDA) + U prescription for the orbital magnetism. Validity of the present theory is demonstrated by numerical calculations, which perfectly account for the orbital magnetism as well as the canted magnetic structure in CoO.
引用
收藏
页码:5758 / 5761
页数:4
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