The dielectric permittivity of crystals in the reduced Hartree-Fock approximation

DOI10.1007/S00205-009-0275-0zbMATH Open1197.82113arXiv0903.1944OpenAlexW3102544683MaRDI QIDQ993330FDOQ993330

Authors: M. Lewin, É. Cancès 

Publication date: 10 September 2010

Published in: Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Abstract: In a recent article (Canc`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating or semiconducting crystals in the presence of local defects. In this so-called reduced Hartree-Fock model, the ground state electronic density matrix is decomposed as $gamma=gamm{a}_{mper}^0+Q_{u,epsilo{n}_{mF}}$, where $gamm{a}_{mper}^0$ is the ground state density matrix of the host crystal and $Q_{u,epsilo{n}_{mF}}$ the modification of the electronic density matrix generated by a modification $u$ of the nuclear charge of the host crystal, the Fermi level $epsilo{n}_{mF}$ being kept fixed. The purpose of the present article is twofold. First, we study more in details the mathematical properties of the density matrix $Q_{u,epsilo{n}_{mF}}$ (which is known to be a self-adjoint Hilbert-Schmidt operator on $L^2(R^3)$). We show in particular that if $in{t}_{R{R}^3}ueq0$, $Q_{u,epsilo{n}_{mF}}$ is not trace-class. Moreover, the associated density of charge is not in $L^1(R^3)$ if the crystal exhibits anisotropic dielectric properties. These results are obtained by analyzing, for a small defect $u$, the linear and nonlinear terms of the resolvent expansion of $Q_{u,epsilo{n}_{mF}}$. Second, we show that, after an appropriate rescaling, the potential generated by the microscopic total charge (nuclear plus electronic contributions) of the crystal in the presence of the defect, converges to a homogenized electrostatic potential solution to a Poisson equation involving the macroscopic dielectric permittivity of the crystal. This provides an alternative (and rigorous) derivation of the Adler-Wiser formula.

Full work available at URL: https://arxiv.org/abs/0903.1944

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zbMATH Keywords

Poisson equationHilbert-Schmidt operatorHartree-Fock modelsemiconducting crystals

Mathematics Subject Classification ID

Electro- and magnetostatics (78A30) NLS equations (nonlinear Schrödinger equations) (35Q55) Applications of operator theory in the physical sciences (47N50) Electromagnetic interaction; quantum electrodynamics (81V10) Statistical mechanics of crystals (82D25) Statistical mechanics of semiconductors (82D37)

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Cited In (23)

• Effective Maxwell equations from time-dependent density functional theory
• The reduced Hartree-Fock model with self-generated magnetic fields
• Thermodynamic limit of crystal defects with finite temperature tight binding
• Polarized inelastic electromagnetic processes in crystals with allowance for a new real distribution of nucleus charges and atomic electrons
• Numerical methods for Kohn–Sham density functional theory
• Mathematical modeling of point defects in materials science
• Locality of the Thomas-Fermi-von Weizsäcker equations
• Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals
• On the modeling of interactions between polarons in quantum cristals
• A reduced Hartree-Fock model of slice-like defects in the Fermi sea
• Construction of real-valued localized composite Wannier functions for insulators
• QM/MM methods for crystalline defects. I: Locality of the tight binding model
• Numerical stability and efficiency of response property calculations in density functional theory
• The Kohn-Sham equation for deformed crystals
• The reduced Hartree-Fock model for short-range quantum crystals with nonlocal defects
• Mathematical theory of solids: from quantum mechanics to continuum models
• Renormalization and asymptotic expansion of Dirac's polarized vacuum
• The microscopic origin of the macroscopic dielectric permittivity of crystals: A mathematical viewpoint
• On the crystal ground state in the Schrödinger-Poisson model
• A mathematical formulation of the random phase approximation for crystals
• Screening in the finite-temperature reduced Hartree-Fock model
• On derivation of the Poisson-Boltzmann equation
• Ground state properties of graphene in Hartree-Fock theory

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