Dipole matrix element approach vs. Peierls approximation for the optical conductivity

Details Dipole matrix element approach vs. Peierls approximation for the optical conductivity Dipole matrix element approach vs. Peierls approximation for the optical conductivity

2012-03-26

arxiv.org/abs/1203.5711v1

Physics

Condensed Matter

Strongly Correlated Electrons

10 pages, 4 figures, submitted to PRB

Scientific paper

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 dipole matrix 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

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