1ST-PRINCIPLES CALCULATIONS OF HYPERFINE PARAMETERS

被引：217

作者：

VAN DE WALLE, CG ^{[1
]}

BLOCHL, PE ^{[1
]}

机构：

[1] IBM CORP, DIV RES, FORSCHUNGSLAB ZURICH, CH-8803 RUSCHLIKON, SWITZERLAND

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.47.4244

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Hyperfine parameters obtained from experimental techniques such as electron paramagnetic resonance contain a wealth of information about defects in semiconductors. Detailed structural information can only be extracted, however, if accurate calculations are available with which the experimental quantities can be compared. We show that reliable values for hyperfine parameters can be obtained from first-principles calculations based on spin-density-functional theory and pseudopotentials. We present a method that overcomes the complication that the wave functions in the core region are not directly available in a pseudopotential formalism. The power of the approach will be illustrated with examples for a number of different defect systems, including H in various semiconductors (Si, GaAs, and ZnSe), and the Zn interstitial in ZnSe.

引用

页码：4244 / 4255

页数：12

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