Density functional theory calculations for a single Re impurity in silicon

M. Wierzbowska; A. Fleszar

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Density functional theory calculations for a single Re impurity in silicon

机译：硅中单一Re杂质的密度泛函理论计算

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Density functional theory is applied to study the stability and magnetization of a single rhenium impurity in crystalline silicon. It is found that in the intrinsic silicon Re atoms should occupy the substitutional sites taking a net magnetic moment of 1 μg. However, depending on the codoping-induced position of the Fermi level in the gap, the magnetization can disappear through the attraction of an extra electron by Re impurity. In p-type silicon the interstitial tetrahedral site of Re with zero magnetic moment might be also energetically favorable.

机译：应用密度泛函理论研究晶体硅中单一a杂质的稳定性和磁化强度。发现在本征硅中，Re原子应占据取代位点，净磁矩为1μg。但是，根据间隙中费米能级的共掺杂诱导位置，磁化可以通过Re杂质对多余电子的吸引而消失。在p型硅中，磁矩为零的Re的间隙四面体位置在能量上也可能是有利的。

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来源
《Physical review》 |2011年第18期|p.184418.1-184418.6|共6页
作者
M. Wierzbowska; A. Fleszar;
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作者单位

Institutftir Theoretische Physik und Astrophysik, Universitdt Wurzburg, Am Hubland, 97074 Wurzburg, Germany;

Institutftir Theoretische Physik und Astrophysik, Universitdt Wurzburg, Am Hubland, 97074 Wurzburg, Germany;

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正文语种 eng
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关键词
density functional theory, local density approximation, gradient and other corrections; elemental semiconductors;

机译：密度泛函理论;局部密度近似;梯度和其他校正;元素半导体;

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Density functional theory calculations for a single Re impurity in silicon

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