Spin and orbital ordering of Nd1-xSrxMnO3 from LSDA+U calculations

被引：35

作者：

Fujiwara, T ^{[1
]}

Korotin, M

机构：

[1] Univ Tokyo, Dept Appl Phys, Bunkyo Ku, Tokyo 1138656, Japan

[2] Russian Acad Sci, Inst Phys Met, Ekaterinburg 620219, Russia

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.59.9903

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures of Nd1-xSrxMnO3 with x = 9/16 were studied by using the rotation-invariant local spin density approximation (LSDA)+U formalism in the framework of the linear-muffin-tin orbital method in the atomic sphere approximation. The experimental magnetic structure is calculated to be the energetically lowest one among the different possible spin configurations for every compound under consideration. The orbital ordering is clearly demonstrated by the partial Mn 3d densities of stares projected into a natural local basis for every MnO6 octahedron. The mechanism of antiferromagnetic and ferromagnetic couplings in these materials is discussed. Antiferromagnetic interlayer coupling at x=9/16 is attributed to a crystal structure with an anisotropic shorter interlayer distance. [S0163-1829(99)00815-2].

引用

页码：9903 / 9910

页数：8

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