We introduce a method, based on the linearization of the band dispersion, to include intraband contributions in ab initio calculations of the optical spectra of metals. We illustrate its application to cubic iron and hexagonal magnesium, by analyzing the contributions of interband and intraband transitions to the dielectric function and the optical conductivity. These calculations demonstrate a way to compute the conductivity anisotropy of noncubic metals without the need to resort to phenomenological parametrizations. In particular, we introduce a method to recover the correct asymptotic trend of the response functions in the ω→0 limit and hence compare directly with the experimental static conductivity.

Ab initio intraband contributions to optical properties of metals / M. Cazzaniga, L. Caramella, N. Manini, G. Onida. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 82:3(2010 Jul 07), pp. 035104.035104.1-035104.035104.7.

Ab initio intraband contributions to optical properties of metals

M. Cazzaniga
Primo
;
L. Caramella
Secondo
;
N. Manini
Penultimo
;
G. Onida
Ultimo
2010

Abstract

We introduce a method, based on the linearization of the band dispersion, to include intraband contributions in ab initio calculations of the optical spectra of metals. We illustrate its application to cubic iron and hexagonal magnesium, by analyzing the contributions of interband and intraband transitions to the dielectric function and the optical conductivity. These calculations demonstrate a way to compute the conductivity anisotropy of noncubic metals without the need to resort to phenomenological parametrizations. In particular, we introduce a method to recover the correct asymptotic trend of the response functions in the ω→0 limit and hence compare directly with the experimental static conductivity.
Settore FIS/03 - Fisica della Materia
7-lug-2010
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/144619
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