Etude ab initio de la résistivité de l'aluminium, le sodium, le plomb et le manganèse en phase liquide

Abstract : The resistivity of four liquid metals (Al, Na, Pb and Mn) just above the melting point have been calculated from the optical conductivity expressed in the Kubo-Greenwood formalism. The numerical simulations have been carried out within the SIESTA code based on the framework of the finite density functional theory combined with molecular dynamics. A relatively modest supercell size suffices to obtain results better than 1% compared towards the experimental values. It stems from a faithful description of the density of states owing to the flexible basis set up of double-zeta plus polarization functions. In order to reach agreement with experiment it is essential for liquid Na to correct the non locality of the pseudopotential when the dipolar matrix elements are performed. Both a magnetic and a non magnetic solution have been evidenced for liquid Mn. The Ziman approach as well as the Greenwood-Kubo one show that the magnetic solution leads to the best agreement with the measured resistivity. The magnetic solution exhibits an antiferromagnetic ordering where each pair of neighbour atoms bears local magnetic moments pointing in opposite direction giving rise to zero magnetization over the cell.The convincing results obtained for Al, Na, Pb and Mn indicate that the SIESTA code is appropriate to study all types of liquid metals such as simple, polyvalent and transition elements
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Fatima Knider. Etude ab initio de la résistivité de l'aluminium, le sodium, le plomb et le manganèse en phase liquide. Autre [cond-mat.other]. Université Paul Verlaine - Metz, 2007. Français. ⟨NNT : 2007METZ033S⟩. ⟨tel-01749031⟩

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