Local Defects are Always Neutral in the Thomas-Fermi-von Weiszäcker Theory of Crystals

Eric Cancès; Virginie Ehrlacher

doi:10.1007/s00205-011-0440-0

Local Defects are Always Neutral in the Thomas-Fermi-von Weiszäcker Theory of Crystals

Eric Cancès
, Virginie Ehrlacher

École des ponts

Research output: Contribution to journal › Article › peer-review

Abstract

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 Cancès et al. (Commun Math Phys 281:129-177, 2008) 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.

Original language	English
Pages (from-to)	933-973
Number of pages	41
Journal	Archive for Rational Mechanics and Analysis
Volume	202
Issue number	3
DOIs	https://doi.org/10.1007/s00205-011-0440-0
Publication status	Published - 1 Jan 2011

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title = "Local Defects are Always Neutral in the Thomas-Fermi-von Weisz{\"a}cker Theory of Crystals",

abstract = "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 Weizs{\"a}cker (TFW) theory. The approach follows the same lines as that used in Canc{\`e}s et al. (Commun Math Phys 281:129-177, 2008) 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.",

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AB - 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 Cancès et al. (Commun Math Phys 281:129-177, 2008) 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.

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Local Defects are Always Neutral in the Thomas-Fermi-von Weiszäcker Theory of Crystals

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