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Ab-initio analysis of plasmon dispersion in sodium under pressure

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arxiv 1311.1638 v1 pith:KDZH2KDN submitted 2013-11-07 cond-mat.mtrl-sci

Ab-initio analysis of plasmon dispersion in sodium under pressure

classification cond-mat.mtrl-sci
keywords plasmonpressureab-initiocalculationsinterbandphasessodiumaccurate
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We present an ab-initio study of the electronic response function of sodium in its 5 known metallic phases from 0 to 180 GPa at room temperature. The considered formalism is based on a interpolation scheme within time-dependent density functional theory that uses maximally localized Wannier functions, providing an accurate sampling of the reciprocal space. Besides showing an excellent agreement with inelastic X-ray scattering experiments, our calculations reveal that the drastic decrease of the optical reflectivity recently measured in the high pressure phases oP8 and tI19 is associated to a new low-energy plasmon arising from collective interband excitations. Additionally, our calculations predict the existence of an anisotropic interband plasmon in the stability pressure range of fcc Na (65 to 105 GPa).

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