THEORY OF STRUCTURAL-PROPERTIES OF COVALENT SEMICONDUCTORS

被引：121

作者：

WENDEL, H ^{[1
]}

MARTIN, RM ^{[1
]}

机构：

[1] XEROX CORP, PALO ALTO RES CTR, PALO ALTO, CA 94304 USA

来源：

PHYSICAL REVIEW B | 1979年 / 19卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.19.5251

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We describe a method to calculate structural properties of semiconductors from the electron-ion Hamiltonian using density-functional expressions for the total energy. The method is applied to Si using an ionic pseudopotential with a plane-wave basis and considering TO (), TA(X), and C11-C12 lattice distortions. Harmonic and anharmonic forces and Grüneisen coefficients are shown to be in reasonable agreement with experiment except that additional steps toward self-consistency appear to be essential for the very sensitive TA(X) mode. Charge densities for the distorted crystals show the nature of the electronic forces and the relation to phenomenological models. © 1979 The American Physical Society.

引用

页码：5251 / 5264

页数：14

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