Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals
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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.
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Cites work
- scientific article; zbMATH DE number 49526 (Why is no real title available?)
- scientific article; zbMATH DE number 3622441 (Why is no real title available?)
- scientific article; zbMATH DE number 1151368 (Why is no real title available?)
- scientific article; zbMATH DE number 3439318 (Why is no real title available?)
- scientific article; zbMATH DE number 3196990 (Why is no real title available?)
- A Definition of the Ground State Energy for Systems Composed of Infinitely Many Particles
- A mathematical formulation of the random phase approximation for crystals
- A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
- Analysis.
- Existence of atoms and molecules in the mean-field approximation of no-photon quantum electrodynamics
- On the thermodynamic limit for Hartree-Fock type models
- The Thomas-Fermi theory of atoms, molecules and solids
- The dielectric permittivity of crystals in the reduced Hartree-Fock approximation
- The mean-field approximation in quantum electrodynamics: The no-photon case
- The thermodynamic limit for a crystal
- The thermodynamic limit of quantum Coulomb systems. I: General theory
- Theory of defects in solids. Electronic structure of defects in insulators and semiconductors
- Thomas-fermi and related theories of atoms and molecules
- Universality in the Thomas-Fermi-von Weizsäcker model of atoms and molecules
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- Thermodynamic limit of crystal defects with finite temperature tight binding
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- Mathematical modeling of point defects in materials science
- Screening of an applied electric field inside a metallic layer described by the Thomas-Fermi-von Weizsäcker model.
- Point defects in tight binding models for insulators
- Locality of the Thomas-Fermi-von Weizsäcker equations
- The reduced Hartree-Fock model for short-range quantum crystals with nonlocal defects
- Mathematical modeling and numerical simulation of the electronic structure of crystals in the presence of local defects.
- QM/MM methods for crystalline defects. I: Locality of the tight binding model
- The reduced Hartree-Fock model with self-generated magnetic fields
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