期刊
PHYSICAL REVIEW B
卷 79, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.045130
关键词
Hubbard model; strongly correlated electron systems
资金
- Grant-in-Aid for Scientific Research [20540191]
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean-field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures. In this scheme, the semi-infinite substrate leads connected to both sides of the central region of interest are represented via complex energy-dependent embedding potentials that incorporate one-electron as well as many-body effects within the substrates. As a result, the number of layers which must be treated explicitly in the layer-coupled DMFT equation is greatly reduced. To illustrate the usefulness of this approach, we present numerical results for strongly correlated surfaces, interfaces, and heterostructures of the single-band Hubbard model.
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