In this work we describe a method, based on the linearization of the band dispersion, to compute the intraband contributions to the optical spectra of metals. To investigate its performance we test it on cubic iron and hexagonal magnesium. We compute the dielectric function and optical conductivity of these metals based on ab initio DFT-LDA band structure, in the RPA with a full inclusion of local-field effects. In particular we show that our method is capable to describe the anisotropic response of noncubic metals, without the need to resort to phenomenological parameterizations of the plasmon-pole type. We also introduce a method to recover the correct asymptotic trend in the ω → 0 limit and hence, the experimental value of the static conductivity.

Ab-initio long-wavelenght properties of metallic systems : iron and magnesium / M. Cazzaniga, L. Caramella, N. Manini, P. Salvestrini, G. Onida (The science and culture series. Physics). - In: Epioptics-11 : Proceedings / [a cura di] A. Cricenti. - Singapore : World scientific, 2012 Aug. - ISBN 9789814417112. - pp. 30-36 (( Intervento presentato al 11. convegno Epioptics tenutosi a Erice nel 2010 [10.1142/9789814417129_0003].

Ab-initio long-wavelenght properties of metallic systems : iron and magnesium

M. Cazzaniga
Primo
;
L. Caramella
Secondo
;
N. Manini;G. Onida
Ultimo
2012

Abstract

In this work we describe a method, based on the linearization of the band dispersion, to compute the intraband contributions to the optical spectra of metals. To investigate its performance we test it on cubic iron and hexagonal magnesium. We compute the dielectric function and optical conductivity of these metals based on ab initio DFT-LDA band structure, in the RPA with a full inclusion of local-field effects. In particular we show that our method is capable to describe the anisotropic response of noncubic metals, without the need to resort to phenomenological parameterizations of the plasmon-pole type. We also introduce a method to recover the correct asymptotic trend in the ω → 0 limit and hence, the experimental value of the static conductivity.
ab-initio calculations; electronic structure of metals; screening
Settore FIS/03 - Fisica della Materia
ago-2012
International school of solid state physics
Book Part (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/212759
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