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Étude ab initio de la structure électronique des composés d'oxyde de cuivre incommensurables Sr(14-x)Ca(x)Cu(24)O(41).

Abstract : This work is divided into two parts, the first one is devoted to methodological developments, the second to the ab-initio study, using an embedded fragment spectroscopy method, of Sr(14-x)Ca(x)Cu(24)O(41) compounds.

The methodological part proposes a systematic and general improvement of the Evjen's Madelung potential calculation method, as well as a simplification of the ab-initio computation method allowing an important gain in computational resources without loss of accuracy.


The study of the Sr(14-x)Ca(x)Cu(24)O(41) (x=0 et x=13.6) compounds shows the influence of the structural incommensurate modulations on the low energy properties (dimerisation, antiferromagnetic order) of both their chain and ladder sub-systems. t-J+V complete models are derived from ab-initio calculations as a function of the structural incommensurate parameter.
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https://tel.archives-ouvertes.fr/tel-00124312
Contributor : Alain Gellé <>
Submitted on : Friday, January 12, 2007 - 7:07:36 PM
Last modification on : Friday, February 28, 2020 - 1:57:35 PM
Long-term archiving on: : Tuesday, April 6, 2010 - 10:01:15 PM

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Alain Gellé. Étude ab initio de la structure électronique des composés d'oxyde de cuivre incommensurables Sr(14-x)Ca(x)Cu(24)O(41).. Matière Condensée [cond-mat]. Université Paul Sabatier - Toulouse III, 2004. Français. ⟨tel-00124312⟩

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