0381193 - FZÚ 2013 RIV US eng J - Journal Article
Wissgott, P. - Kuneš, Jan - Toschi, A. - Held, K.
Dipole matrix element approach versus Peierls approximation for optical conductivity.
Physical Review B. Roč. 85, č. 20 (2012), "205133-1"-"205133-9". ISSN 1098-0121. E-ISSN 2469-9969
Institutional research plan: CEZ:AV0Z10100521
Keywords : optical spectroscopy * dynamical mean-field theory
Subject RIV: BE - Theoretical Physics
Impact factor: 3.767, year: 2012 ; AIS: 1.429, rok: 2012
Result website:
http://link.aps.org/doi/10.1103/PhysRevB.85.205133DOI: https://doi.org/10.1103/PhysRevB.85.205133

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.
Permanent Link: http://hdl.handle.net/11104/0211719