Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites -: art. no. 176403
Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites -: art. no. 176403
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DOI：
10.1103/physrevlett.92.176403
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发表时间：
2004-04-30
影响因子：
8.6
通讯作者：
Andersen, OK
中科院分区：
文献类型：
--
作者：
Pavarini, E;Biermann, S;Andersen, OK
利用t（2g）万尼尔函数，导出了正交三维(1)过渡金属氧化物的低能哈密顿量。用非三次系统动态平均场理论的一种新实现来处理电子相关。所得结果与光电发射数据吻合良好。发现相关效应和阳离子共价（gdfeo3型畸变）的相互作用抑制了LaTiO3的轨道波动，甚至更抑制了YTiO3的轨道波动，并有利于向绝缘态过渡。
Using t(2g) Wannier functions, a low-energy Hamiltonian is derived for orthorhombic 3d(1) transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for noncubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO3-type distortions) is found to suppress orbital fluctuations in LaTiO3 and even more in YTiO3, and to favor the transition to the insulating state.