Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles

X. M. Duan; C. Stampfl

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Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles

机译：InN中的氮空位：空位聚集和金属键合的第一原理

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We perform first-principles density-functional theory calculations to investigate the structural and electronic properties and the formation energies of nitrogen vacancies in wurtzite InN. We report an extensive and systematic study of the favorable atomi

机译：我们执行第一性原理密度泛函理论计算，以研究纤锌矿InN中的结构和电子性质以及氮空位的形成能。我们报告了对有利的atomi的广泛和系统的研究

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《Physical review》 |2008年第11期|560-568|共9页
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X. M. Duan; C. Stampfl;
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impurity and defect levels; density functional theory; local density approximation; gradient and other corrections; total energy and cohesive energy calculations; Ⅲ-Ⅴ semiconductors;

机译：杂质和缺陷水平;密度泛函理论;局部密度近似;梯度和其他校正;总能量和内聚能计算;Ⅲ-Ⅴ族半导体;

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Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles

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