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Génération de pseudo-potentiel atomique pour des matériaux semi-conducteur

Authors: Bertrand Baurens

Ref.: Rapport de Stage de M1 (2010)

Abstract: This report aims at presenting two important theoretical approaches, density functional theory and the pseudo-potentials, on which are based many calculations in condensed matter physics. In particular, we considered the new functional recently created by Tran and Blaha. The main goal of this project was to generate atomic pseudo potentials and to observe the modification brought by the new functional by Tran and Blaha, in comparison to the standard functionals that existed before. In this presentation we also analyze the scientific softwares used in the “theory and modelisation” group at the LPMCN, and some of the functionalities that they permit. Finally, we discuss the results that we obtained for the band structure of different semi-conductors, like carbon, silicon, germanium, silicon carbide and lithium fluoride.

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