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

L. Chioncel·L. Vitos·I. A. Abrikosov·J. Kollar·M. I. Katsnelson·A. I. Lichtenstein
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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.

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L. Chioncel, L. Vitos, I. A. Abrikosov, J. Kollar, M. I. Katsnelson, A. I. Lichtenstein. 2003-09-12. Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach. https://doi.org/10.1103/physrevb.67.235106

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