Contribution au calcul des fonctions de base symétrisées et des fonctions d'onde du graphite type hexagonal : application au calcul des coefficients de structure dans la méthode K.K.R.

Abstract : We choose the K.K.R. method to perform a formalism of band structure calculations. We then use the muffin-tin approximation to evaluate the KOHN and ROSTOKER'S fonctionnal of complex cristals (more than one atom per unit cell). We use the hexagonal structure of graphite and perform all calculations about the symetry of this structure and, use the criteriums of symmetry theory to calculate all the symmetried basis functions along the BRILLOUIN zone. We give an analytical and numerical method for the calculation of the structure coefficients of HAM and SEGALL. We use too the basis functions to developp a reduction of the numerical analysis and time calculation. We finally give the expressions of wave functions of graphite in term if linear combinations of spherical harmonics with the same quantum number 1, this is done for all irreductible representations of all the symmetry groups of wave vector
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Driss Hnikich. Contribution au calcul des fonctions de base symétrisées et des fonctions d'onde du graphite type hexagonal : application au calcul des coefficients de structure dans la méthode K.K.R.. Autre [cond-mat.other]. Université Paul Verlaine - Metz, 1987. Français. ⟨NNT : 1987METZ002S⟩. ⟨tel-01775718⟩

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