Etude de la transférabilité des pseudopotentiels de l'état solide à l'état liquide : application au calcul de la structure des métaux liquides

Abstract : Pseudopotentials were originally introduced to simplify electronic structure calculations by eliminating the need to include the atomic core states and the strong potentials responsible for binding them. These potentials were then screened using a linear dielectric function method via local-field correction, G(q). In this work, we study the structure and thermodynamical properties of liquid metals by means of integral equation theory as well as molecular dynamics. It is developed around two main ideas. In the first part, we examine the extend to which the first principles pseudopotenitals can be transferred successfully from the solid state to other environments. We used both Bachelet et al. (BHS) and Fiolhais' model potentials. The latter appears to describe correctly the structure as well as the thermodynamical properties of each alkali metal. We clearly point out that the BHS's pseudopotential is not transferable except for Na. The second idea is a study of the effet of exchange and correlation in the theory of simple metals. It appears that the alkali, with one valence electron per atom, have relatively high rs valus. For this reason, the structure is quite insensitive to the form of G (q) while the thermodynamic quantities depend on it. On the contrary, for polyvalent metals, with small rs values, G (q) has a great influence already on the structure factor
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Mustapha Boulahbak. Etude de la transférabilité des pseudopotentiels de l'état solide à l'état liquide : application au calcul de la structure des métaux liquides. Autre [cond-mat.other]. Université Paul Verlaine - Metz, 1996. Français. ⟨NNT : 1996METZ050S⟩. ⟨tel-01777171⟩

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