Electronic and magnetic structure of ScMnO3

被引：103

作者：

Bredow, T

Jug, K

Evarestov, RA

机构：

[1] Leibniz Univ Hannover, D-30167 Hannover, Germany

[2] St Petersburg State Univ, Dept Quantum Chem, St Petersburg 198904, Russia

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 02期

关键词：

D O I：

10.1002/pssb.200541403

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic and magnetic structure of the low-temperature phase of ScMnO3 was studied theoretically from first principles. The solid phase was modeled with periodic supercells using three different methods: unrestricted Hartree-Fock, B3LYP and BLYP. The magnetic coupling constants obtained with these methods were compared with experimental values. The effect of lattice relaxation on the coupling constant was investigated.

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页码：R10 / R12

页数：3

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