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

Abstract

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.

9 pages, 9 figures in PRB

References in corpus (5)

• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Muffin Tin Orbitals of Arbitrary Order
• Electronic structure and magnetic properties of correlated metals: A local self-consistent perturbation scheme
• LDA++ approach to electronic structure of magnets: correlation effects in iron
• Enhancement of the electronic contribution to the low temperature specific heat of Fe/Cr magnetic multilayer

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