UNRESTRICTED HARTREE-FOCK STUDY OF TRANSITION-METAL OXIDES - SPIN AND ORBITAL ORDERING IN PEROVSKITE-TYPE LATTICE

被引：172

作者：

MIZOKAWA, T

FUJIMORI, A

机构：

[1] Department of Physics, University of Tokyo, Bunkyo-ku

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.51.12880

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have performed spin- and orbital-unrestricted Hartree-Fock calculations on a realistic perovskite-type lattice model using electronic-structure parameters deduced from photoemission spectroscopy. For high-spin d4 LaMnO3, alternating (3x2-r2)/(3y2-r2) orbital ordering is stabilized by Jahn-Teller distortion whereas for low-spin d7 RNiO3 (R is a rare earth), such a stabilization is suppressed by t2g-eg mixing caused by off-diagonal Coulomb terms. We have also studied the effect of GdFeO3-type lattice distortion on the magnetic structures and the band gaps of RNiO3 and RTiO3. © 1995 The American Physical Society.

引用

页码：12880 / 12883

页数：4

共 27 条

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