Mechanism for Orbital Ordering in KCuF3
Mechanism for Orbital Ordering in KCuF3
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DOI：
10.1103/physrevlett.101.266405
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发表时间：
2008-12-31
影响因子：
8.6
通讯作者：
Lichtenstein, A. I.
中科院分区：
文献类型：
--
作者：
Pavarini, E.;Koch, E.;Lichtenstein, A. I.
The Mott insulating perovskite KCuF3 is considered the archetype of an orbitally ordered system. By using the local-density approximation+dynamical mean-field theory method, we investigate the mechanism for orbital ordering in this material. We show that the purely electronic Kugel-Khomskii superexchange mechanism alone leads to a remarkably large transition temperature of T-KK similar to 350 K. However, orbital order is experimentally believed to persist to at least 800 K. Thus, Jahn-Teller distortions are essential for stabilizing orbital order at such high temperatures.
