REAL-SPACE METHOD FOR TOTAL-ENERGY CALCULATIONS IN SEMICONDUCTORS - ESTIMATION OF STACKING-FAULT ENERGIES

被引：21

作者：

GROSS, A ^{[1
]}

TEICHLER, H ^{[1
]}

机构：

[1] UNIV GOTTINGEN, INST MET PHYS, W-3400 GOTTINGEN, GERMANY

来源：

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1991年 / 64卷 / 04期

关键词：

D O I：

10.1080/13642819108215266

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

For total-energy calculations in semiconductors a real-space method is presented which avoids the introduction of periodic kappa-space. The wavefunctions are expanded on a local Gaussian basis. Exchange and correlation are treated in the local-density approximation, and the core electrons are simulated by a norm-conserving, non-local pseudopotential. Using this approach the bulk properties of silicon are reproduced satisfactorily. The method is used to calculate the stacking fault energies in Si, yielding values in good agreement with experiment.

引用

页码：413 / 424

页数：12

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