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| HAL: hal-00502903, version 1 |
| arXiv: 1007.2603 |
| DOI: 10.1007/s00205-011-0440-0 |
| Detailed view |  Export this paper |
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| Archive for Rational Mechanics and Analysis 202, 3 (2011) 933-973 |
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| Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals |
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| Eric Cancès 1, 2Virginie Ehrlacher 1, 2 |
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| (2011) |
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| The aim of this article is to propose a mathematical model describing the electronic structure of crystals with local defects in the framework of the Thomas-Fermi-von Weizsäcker (TFW) theory. The approach follows the same lines as that used in {\it E. Cancès, A. Deleurence and M. Lewin, Commun. Math. Phys., 281 (2008), pp. 129--177} for the reduced Hartree-Fock model, and is based on thermodynamic limit arguments. We prove in particular that it is not possible to model charged defects within the TFW theory of crystals. We finally derive some additional properties of the TFW ground state electronic density of a crystal with a local defect, in the special case when the host crystal is modelled by a homogeneous medium. |
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| 1: | MICMAC (INRIA Paris - Rocquencourt) |
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Ecole des Ponts ParisTech – INRIA |
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| 2: | Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS) |
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Ecole des Ponts ParisTech |
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| Subject | : | Physics/Mathematical Physics Mathematics/Mathematical Physics |
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| Thomas-Fermi-von Weiszäcker – defect – crystal – quantum |
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| Fulltext link: |
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| http://fr.arXiv.org/abs/1007.2603 |
| hal-00502903, version 1 | |
| http://hal.archives-ouvertes.fr/hal-00502903 | |
| oai:hal.archives-ouvertes.fr:hal-00502903 | |
| From: Virginie Ehrlacher | |
| Submitted on: Friday, 16 July 2010 09:45:55 | |
| Updated on: Thursday, 22 December 2011 11:21:36 | |
