Correlation effects in total energy of transition metals and related properties

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dc.creatorDi Marco, I.
dc.creatorMinár, J.
dc.creatorChadov, S.
dc.creatorKatsnelson, M. I.
dc.creatorEbert, H.
dc.creatorLichtenstein, A. I.
dc.date2008-09-29
dc.date.accessioned2026-07-07T12:52:13Z
dc.date.available2026-07-07T12:52:13Z
dc.descriptionWe present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.
dc.description14 pages, 5 figures
dc.identifierhttps://arxiv.org/abs/0809.4921
dc.identifierhttp://arxiv.org/abs/0809.4921
dc.identifierPhys. Rev. B 79, 115111 (2009)
dc.identifierdoi:10.1103/PhysRevB.79.115111
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/223231
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleCorrelation effects in total energy of transition metals and related properties
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