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Calculation of the Physical Properties of Defects in Crystals by Approximate Self-Consistent-Field Methods

机译：用近似自洽场方法计算晶体缺陷的物理性质

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摘要

The rigorous Roothaan-Hartree-Fock linear-combination-of-atomic-orbitals self-consistent-field (RHF-LCAO-SCF) method of calculating the physical properties of small molecules may be extended by the use of suitable approximations and group theory to molecules which may be regarded as small regions of a crystal containing a defect. An outline is given of the rigorous RHF-LCAO-SCF method, the relation between this method and the simpler extended-Hukel-theory (EHT) which has previously been used to calculate some of the properties of defects in graphite is shown, and it is demonstrated how the RHF-LCAO-SCF method may be approximated to permit calculations of the physical properties of defects in crystals. This approximation of the SCF method has the advantage of being applicable to large molecules (or regions in a crystal) while being much more rigorous than the EHT method and nearly as rigorous as the parent SCF method.

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作者
Moore, E. B.;
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年度 1966
页码 p.1-2
总页数 2
原文格式 PDF
正文语种 eng
中图分类
关键词
Crystal lattice defects ; Molecular orbitals ; Physical properties ; Field theory ; Approximation(Mathematics) ; Wave functions ; Hartree-Fock approximation ; Groups(Mathematics);

机译：晶格缺陷;分子轨道;物理性质;场论;近似（数学）;波函数; Hartree-Fock近似;群（数学）;

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Calculation of the Physical Properties of Defects in Crystals by Approximate Self-Consistent-Field Methods

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