Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

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dc.creatorLeonov, I.
dc.creatorBinggeli, N.
dc.creatorKorotin, Dm.
dc.creatorAnisimov, V. I.
dc.creatorStojic, N.
dc.creatorVollhardt, D.
dc.date2008-04-07
dc.date2008-09-03
dc.date.accessioned2026-07-07T09:59:51Z
dc.date.available2026-07-07T09:59:51Z
dc.descriptionA computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment.
dc.description4 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0804.1093
dc.identifierhttp://arxiv.org/abs/0804.1093
dc.identifierPhys. Rev. Lett. 101, 096405 (2008)
dc.identifierdoi:10.1103/PhysRevLett.101.096405
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/168172
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleStructural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
dc.typetext

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