Cooperative jahn-teller coupling in the manganites
Cooperative jahn-teller coupling in the manganites
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亚锰酸盐中的协同 jahn-teller 耦合
DOI：
10.1103/physrevlett.84.1603
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发表时间：
2000
影响因子：
8.6
通讯作者：
S. Satpathy
中科院分区：
文献类型：
--
作者：
Z. Popović;S. Satpathy
采用密度泛函从头计算和紧束缚模型研究了LaMnO 3中Mn e（g）电子与氧八面体畸变之间的Jahn-Teller耦合.使用密度泛函方法计算了线性和二次振动耦合参数。它示出的合作Jahn-Teller耦合，主要是由于interoctahedral电子跳跃（带结构项），导致的八面体畸变的顺序，同时轨道排序。耦合的结果在两个最小的绝热势面在固体中，而不是三个最小的“墨西哥帽”表面的孤立八面体。
The cooperative Jahn-Teller coupling between the Mn e(g) electrons and the oxygen octahedral distortions in LaMnO3 is studied using ab initio density-functional calculations and tight-binding models. The linear and quadratic vibronic coupling parameters are calculated using density-functional methods. It is shown that the cooperative Jahn-Teller coupling, primarily due to the interoctahedral electron hopping (band structure term), leads to the ordering of the octahedral distortion and simultaneously to orbital ordering. The coupling results in a two-minima adiabatic potential surface in the solid, instead of the three-minima "Mexican-hat" surface for the isolated octahedron.