Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals

Details Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals

2010-07-15

arxiv.org/abs/1007.2603v1

Physics

Mathematical Physics

34 pages

Scientific paper

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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