DFT+E2 method for electron correlation effects at transition metal surfaces

Andrea Droghetti

doi:10.1103/PhysRevB.105.115129

DFT+E2 method for electron correlation effects at transition metal surfaces

2022-03-24

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DOI：10.1103/PhysRevB.105.115129

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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.

Keywords:

GENERALIZED GRADIENT APPROXIMATION

DENSITY-FUNCTIONAL THEORY

ANALYTIC CONTINUATION

BAND-STRUCTURE

SYSTEMS

FORMALISM

EXCHANGE

FERROMAGNETISM

PHOTOEMISSION

TRANSPORT

DFT+E2 method for electron correlation effects at transition metal surfaces

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