Ab initio electronic structure calculations of correlated systems : An EMTO-DMFT approach

• We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.

Nyckelord

coherent-potential approximation

first-principles calculations

mean-field theory

band-structure

resolved photoemission

fe/cr superlattices

interlayer exchange

magnetic-properties

lda++ approach

ni

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