Ab initio electronic structure calculation of correlated systems : EMTO - DMFT approach
نویسندگان
چکیده
We propose a self-consistent method for electronic structure calculations of correlated systems that combines the local density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbitals (EMTO) approach, meanwhile the DMFT uses a perturbation scheme that includes the T-matrix with fluctuation exchange (FLEX) 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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