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A study of the influence of short range order on the electronic structure and properties of liquid metals and alloys

Objective



We propose to study the influence of electronic charge transfer, and th thereby induced short range order caused by the ionic and covalent bonding, on the electronic properties of liquid alloys. Therefore we study the electronic structure and conductivity of a set of systems, chosen in such a way that they show an increase in ionicity: liquid alkali metals and their alloys, alkali- earth-alkaline alloys, alkali-metalloid (Cd, Ag, Au, Ga, In, Sn) alloys. We use the Green function formalism. The single-site scattering is calculated within a medium adapted t matrix. We use realistic pseudo potentials, within the LDA. Where necessary we introduce the Self-Interaction Corrections and Nonlocal corrections on this approximation. For alloy systems with a low conductivity we take into account the incipient localization by evaluation of the appropriate scattering diagrams. When available, we use experimental structure factors, otherwise we use a reasonable analytical model for the structure factors.

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

UNIVERSIDAD DE VALLADOLID
Address
S/n,c/ Prado De La Magdalena S/n
47011 Valladolid
Spain

Participants (1)

Not available
Netherlands