Abstract
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 SrVO and VO show that the Peierls approximation, which is commonly used in model calculations, works well for optical transitions between the 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 and orbitals which usually became important at frequencies of a few eVs.
- Received 17 March 2012
DOI:https://doi.org/10.1103/PhysRevB.85.205133
©2012 American Physical Society