Optical conductivity of metals from first principles

TL;DR

This paper introduces a parameter-free first-principles computational method to accurately calculate the optical conductivity of various metals by incorporating complex electronic interactions and effects.

Contribution

It presents a novel approach that derives optical conductivities directly from electronic band structures without empirical parameters, including interband and local-field effects.

Findings

Accurately reproduces optical spectra of simple, noble, and ferromagnetic metals.

Valid over a wide frequency range due to comprehensive inclusion of effects.

Demonstrates the method's effectiveness with quantitative results.

Abstract

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.