Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals
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Publication:715348
DOI10.1007/S00205-011-0440-0zbMATH Open1256.35097arXiv1007.2603OpenAlexW2593438673MaRDI QIDQ715348FDOQ715348
Authors: É. Cancès, Virginie Ehrlacher 
Publication date: 5 November 2012
Published in: Archive for Rational Mechanics and Analysis (Search for Journal in Brave)
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"acker (TFW) theory. The approach follows the same lines as that used in {it E. Canc`es, 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.
Full work available at URL: https://arxiv.org/abs/1007.2603
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Cited In (14)
- The reduced Hartree-Fock model with self-generated magnetic fields
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- Mathematical modeling of point defects in materials science
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- Screening in the finite-temperature reduced Hartree-Fock model
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