Electronic structure of perovskite-type transition metal oxides LaMO3 (M=Ti∼Cu) by U plus GW approximation

被引：80

作者：

Nohara, Yoshiro ^{[1
]}

Yamamoto, Susumu ^{[1
,2
]}

Fujiwara, Takeo ^{[1
,2
]}

机构：

[1] Univ Tokyo, Ctr Res & Dev Higher Educ, Tokyo 1130033, Japan

[2] Japan Sci & Technol Agcy CREST JST, Core Res Evolut Sci & Technol, Kawaguchi, Saitama 3320012, Japan

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 19期

关键词：

antiferromagnetic materials; energy gap; lanthanum compounds; magnetic moments; strongly correlated electron systems; X-RAY-ABSORPTION; QUASI-PARTICLE ENERGIES; NEUTRON-DIFFRACTION; MAGNETIC-STRUCTURES; SPIN-STATE; PHOTOEMISSION; SPECTRA; LACOO3; SYSTEM; LAMNO3;

D O I：

10.1103/PhysRevB.79.195110

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate electronic structures of LaMO3 (M=Ti similar to Cu) systematically by means of U+GW approximation. In these strongly correlated systems, it is important to treat large on-site Coulomb interactions and their dynamical screening effects. Transition-metal ions in perovskite-type lanthanum oxides are trivalent and their physics is qualitatively different from that of divalent transition-metal ions in transition-metal mono-oxides. The localization of wave functions of La 4f and 3d orbitals of Ti, V, and Co is crucial. On the other hand, the screening effect for other transition-metal 3d orbitals is strong enough so as to reduce the on-site static-screened Coulomb interaction in trivalent oxides. The band gaps, the magnetic moments, and energy spectra are discussed in comparison with the experimentally observed results. Calculated energy spectra of LaMO3 (M=V similar to Cu) are in good agreement with experimental results.

引用

页数：14

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