First-principles studies of intrinsic point defects in magnesium silicide

被引：96

作者：

Kato, Akihiko ^{[1
]}

Yagi, Takeshi ^{[1
]}

Fukusako, Naoto ^{[1
]}

机构：

[1] FDK Corp, Shizuoka, Japan

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 20期

关键词：

SPACE GAUSSIAN PSEUDOPOTENTIALS; EARTH METAL SILICIDES; MG2SI SINGLE CRYSTALS; SEMICONDUCTING MG2SI; NATIVE DEFECTS; BULK CRYSTALS; GROWTH; ZNSE; COMPENSATION; POLARIZATION;

D O I：

10.1088/0953-8984/21/20/205801

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have studied intrinsic point defects in magnesium silicide, Mg2Si, by density-functional theory. Evaluating the formation energies of point defects, we show that n-type electric conductivity of Mg2Si originates from formations of positively charged Mg ions at interstitial sites, regardless of the chemical composition in crystal growth. Moreover, we have calculated the Born effective charge tensors and the valence charge density distribution. They show Mg2Si is an ionic crystal composed of Mg2+ and Si4- which have very different ionic radii, 0.6 angstrom and 2.1 angstrom, respectively. We have concluded that the unfavorable antisite defect, Mg-Si, is due to the dissimilar ionic radii.

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页数：7

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