Origin of Jahn-Teller Distortion and Orbital Order in LaMnO3

被引：123

作者：

Pavarini, Eva ^{[1
]}

Koch, Erik

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

来源：

PHYSICAL REVIEW LETTERS | 2010年 / 104卷 / 08期

关键词：

ELECTRONIC-STRUCTURE; NEUTRON-DIFFRACTION; CORRELATED SYSTEMS; BAND-STRUCTURE; TRANSITION; SPECTRA; PHOTOEMISSION; LA1-XSRXMNO3;

D O I：

10.1103/PhysRevLett.104.086402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The origin of the cooperative Jahn-Teller distortion and orbital order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong Hund's rule coupling between e(g) and t(2g) electrons. To clarify the situation we calculate the transition temperature for the Kugel-Khomskii superexchange mechanism by using the local density approximation + dynamical mean-field method, and disentangle the effects of superexchange from those of lattice distortions. We find that superexchange alone would yield T-KK similar to 650 K. The tetragonal and GdFeO3-type distortions, however, reduce T-KK to similar to 550 K. Thus electron-phonon coupling is essential to explain the persistence of local Jahn-Teller distortions to greater than or similar to 1150 K and to reproduce the occupied orbital deduced from neutron scattering.

引用

页数：4

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