Optical properties of correlated materials - Generalized Peierls approach and its application to VO2 - Condensed Matter > Strongly Correlated ElectronsReportar como inadecuado




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Abstract: The aim of the present paper is to present a versatile scheme for thecomputation of optical properties of solids, with particular emphasis onrealistic many-body calculations for correlated materials. Geared at the usewith localized basis sets, we extend the commonly known lattice -Peierlssubstitution- approach to the case of multi-atomic unit cells. We show in howfar this generalization can be deployed as an approximation to the full Fermivelocity matrix elements that enter the continuum description of the responseof a solid to incident light. We further devise an upfolding scheme toincorporate optical transitions, that involve high energy orbitals that hadbeen downfolded in the underlying many-body calculation of the electronicstructure. As an application of the scheme, we present results on a material oflongstanding interest, vanadium dioxide, VO2. Using dynamical mean-field dataof both, the metallic and the insulating phase, we calculate the correspondingoptical conductivities, elucidate optical transitions and find good agreementwith experimental results.



Autor: Jan M. Tomczak, Silke Biermann

Fuente: https://arxiv.org/







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