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arXiv math-ph/0702071math-phmath.MP
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晶体中局域缺陷模型的新方法:简化Hartree-Fock情形

A new approach to the modelling of local defects in crystals: the reduced Hartree-Fock case

Eric Cancès, Amélie Deleurence, Mathieu Lewin

摘要:

本文导出了一种描述具有局域缺陷晶体中相互作用电子的新的平均场模型,并进行了数学研究。我们的工作与减少Hartree-Fock模型,从通常的Hartree-Fock模型通过忽略交换项。首先,我们回顾一下完美晶体的自洽费米海的定义,它是作为一些周期问题的极小化而得到的,正如Catto,Le Bris和Lions所示。我们还证明了它的一些以前没有提到的性质。然后,我们定义并详细研究了缺陷存在时晶体中电子的非线性模型。我们使用了受扰晶体的费米海和外部静电场存在下的量子电动力学中的狄拉克海之间的形式类比。后者最近由Hainzl、Lewin、Séré和Solovej根据Chaix和Iracane的想法进行了研究。这使我们能够定义的基态的自洽费米海中存在的缺陷。最后,我们证明了我们的模型实际上是所谓的超胞模型,广泛用于数值模拟的热力学极限的文件。

英文摘要:

This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced Hartree-Fock model, obtained from the usual Hartree-Fock model by neglecting the exchange term. First, we recall the definition of the self-consistent Fermi sea of the perfect crystal, which is obtained as a minimizer of some periodic problem, as was shown by Catto, Le Bris and Lions. We also prove some of its properties which were not mentioned before. Then, we define and study in details a nonlinear model for the electrons of the crystal in the presence of a defect. We use formal analogies between the Fermi sea of a perturbed crystal and the Dirac sea in Quantum Electrodynamics in the presence of an external electrostatic field. The latter was recently studied by Hainzl, Lewin, Séré and Solovej, based on ideas from Chaix and Iracane. This enables us to define the ground state of the self-consistent Fermi sea in the presence of a defect. We end the paper by proving that our model is in fact the thermodynamic limit of the so-called supercell model, widely used in numerical simulations.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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