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DFT+E2 method for electron correlation effects at transition metal surfaces
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DOI：10.1103/PhysRevB.105.115129.png)
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摘要
En 中文
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines density functional and dynamical mean-field theory using a multiorbital perturbative solver for the many-body problem. Our implementation is designed to describe ferromagnetic metallic thin films on a substrate. The performances are assessed in detail for a Fe monolayer on a W(110) substrate, a prototypical nanoscale magnetic system. Comparing our results to photoemission data, we find qualitative and quantitative improvements in the calculated spectral function with respect to the results of density functional theory within the local spin density approximation. In particular, the spin splitting of the d states is drastically reduced and, at the same time, their spectral width becomes narrower. The method is, therefore, able to account for the main correlation effects in the system.
Keyword:
GENERALIZED GRADIENT APPROXIMATION
DENSITY-FUNCTIONAL THEORY
ANALYTIC CONTINUATION
BAND-STRUCTURE
SYSTEMS
FORMALISM
EXCHANGE
FERROMAGNETISM
PHOTOEMISSION
TRANSPORT
期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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引用论文
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