Electronic structure and ordered phases in transition metal oxides: application of the dynamical mean-field theory
Electronic structure and ordered phases in transition metal oxides: application of the dynamical mean-field theory
复制标题
过渡金属氧化物中的电子结构和有序相：动态平均场理论的应用
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
M. Zölfl
中科院分区：
文献类型：
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作者：
T. Pruschke;M. Zölfl
在过去的几年中，动力学平均场理论已经被建立为一种可靠的技术来计算关联电子系统的标准模型的各种性质。由于它的基本思想是相当普遍的，它可以用来超越模型理论，并使用材料科学的标准技术，如DFT/L（S）DA和DMFT的组合，以获得更现实的描述晶格结构与可靠的帐户的多粒子动力学的系统。作为一个例子的方法和它的概念，我们讨论了过渡金属氧化物的应用和目前的结果为单颗粒的性质和相图的La 1-xSrxTiO 3和La 1-xSrxMnO 3。
Over the past years the dynamical mean-field theory has been established as a reliable technique to calculate various properties of standard models for correlated electron systems. Since its basic ideas are rather general, it can be employed to go beyond model theory and use a combination of standard techniques of material sciences like DFT/L(S)DA and the DMFT to obtain a more realistic description of the lattice structure together with a reliable account for the many-particle dynamics of the system. As an example for the method and its concepts we discuss the application to transition metal oxides and present results for single-particle properties and the phase diagram of La1−xSrxTiO3 and La1−xSrxMnO3.