Carlot, G.

Davesne, D.

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Energetically favorable sites of iodine atoms inzirconium crystal : an ab-initio approachG. Carlot, D. DavesneTo cite this version:G. Carlot, D. Davesne. Energetically favorable sites of iodine atoms in zirconium crystal :an ab-initio approach. Philosophical Magazine B, Informa UK (Taylor & Francis), 2002, 82,pp.73-84. <in2p3-00013543>HAL Id: in2p3-00013543http://hal.in2p3.fr/in2p3-00013543Submitted on 31 Jan 2002HAL is a multi-disciplinary open accessarchive for the deposit and dissemination of sci-entific research documents, whether they are pub-lished or not. The documents may come fromteaching and research institutions in France orabroad, or from public or private research centers.L’archive ouverte pluridisciplinaire HAL, estdestine´e au de´poˆt et a` la diffusion de documentsscientifiques de niveau recherche, publie´s ou non,e´manant des e´tablissements d’enseignement et derecherche franc¸ais ou e´trangers, des laboratoirespublics ou prive´s.20 25 30 35 403.213.223.233.243.25a (Angstrom)1.001.051.10B (MBar)2.742.943.143.34B’5.7 5.9 6.1 6.3a (Bohr)Energy per atom (eV)2x2x14x4x26x6x38x8x410x10x512x12x618x18x919 21 23 25 19 21 23 25GGA (b) LDA (d)LDA (c)GGA (a)V (A )3oEnergy per atom (eV)

Energetically favorable sites of iodine atoms in zirconium crystal : an ab-initio approach

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