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Dipole matrix element approach versus Peierls approximation for optical conductivity
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SYSNO ASEP 0381193 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Dipole matrix element approach versus Peierls approximation for optical conductivity Author(s) Wissgott, P. (AT)
Kuneš, Jan (FZU-D) RID, ORCID, SAI
Toschi, A. (AT)
Held, K. (AT)Source Title Physical Review B - ISSN 1098-0121
Roč. 85, č. 20 (2012), "205133-1"-"205133-9"Number of pages 9 s. Language eng - English Country US - United States Keywords optical spectroscopy ; dynamical mean-field theory Subject RIV BE - Theoretical Physics CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000304395600003 DOI https://doi.org/10.1103/PhysRevB.85.205133 Annotation We develop a computational approach for calculating the optical conductivity in the augmented plane-wave basis set of WIEN2K and apply it for thoroughly comparing the full dipolematrix element calculation and the Peierls approximation. The results for SrVO3 and V2O3 show that the Peierls approximation, which is commonly used in model calculations, works well for optical transitions between the d orbitals. In a typical transition-metal oxide, these transitions are solely responsible for the optical conductivity at low frequencies. The Peierls approximation does not work, on the other hand, for optical transitions between p and d orbitals which usually became important at frequencies of a few eVs. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2013
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