First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
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DOI：
10.1088/0953-8984/9/35/010
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发表时间：
1997-09-01
影响因子：
2.7
通讯作者：
Kotliar, G
中科院分区：
文献类型：
--
作者：
Anisimov, VI;Poteryaev, AI;Kotliar, G
最近发展的动力学平均场理论，在迭代微扰理论近似下，被用来作为一个“第一性原理”的计算方案，调查强关联电子系统的电子结构的建设的基础。该方案是基于局域密度近似（LDA）的框架内的线性muffin-tin轨道（LMTO）方法。用新方法研究了掺杂Mon绝缘体La_（1-x）Sr_xTiO_3的经典样品，结果与实验光电子能谱相比有了质的提高。
A recently developed dynamical mean-field theory, in the iterated perturbation theory approximation, was used as a basis for the construction of a 'first-principles' calculation scheme for investigating the electronic structure of strongly correlated electron systems. This scheme is based on the local density approximation (LDA) within the framework of the linearized muffin-tin orbitals (LMTO) method. The classical example of the doped Mon insulator La1-xSrxTiO3 was studied by the new method, and the results showed qualitative improvement when compared with experimental photoemission spectra.