Optical conductivity of metals from first principles

Details Optical conductivity of metals from first principles Optical conductivity of metals from first principles

2011-09-13

arxiv.org/abs/1109.2771v1

AIP Conf. Proc. 1176, 157 (2009)

Physics

Condensed Matter

Materials Science

3 pages including 5 figures

Scientific paper

10.1063/1.3253897

A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure within the random-phase approximation. In contrast to the Drude model, no empirical parameters are used. As interband transitions as well as local-field effects are properly included, the calculated spectra are valid over a wide frequency range. As an illustration I present quantitative results for selected simple metals, noble metals, and ferromagnetic transition metals. The implementation is based on the full-potential linearized augmented-plane-wave method.

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