Journal Article

PreJuSER-7688

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Embedding approach for dynamical mean-field theory of strongly correlated heterostructures

Ishida, H. ; Liebsch, A.FZJ*

2009
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/11007  doi:10.1103/PhysRevB.79.045130

Abstract: 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.

Keyword(s): J ; Hubbard model (auto) ; strongly correlated electron systems (auto)

Note: One of us (A. L.) would like to thank Theo Costi for comments. The work of H. I. was supported by the Grant-in-Aid for Scientific Research (Grant No. 20540191)

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)

Research Program(s):

1. Kondensierte Materie (P54)

Appears in the scientific report 2009

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