Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations.
Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations.
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DOI：
10.1103/physrevlett.92.255504
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发表时间：
2004-05
影响因子：
8.6
通讯作者：
D. Makhov;L. J. Lewis
中科院分区：
文献类型：
--
作者：
D. Makhov;L. J. Lewis
使用密度泛函理论计算，我们已经确定了新的稳定配置的三，四，和五空位硅。这些新的配置包括一个环的hexavacancy与三个，两个或一个间隙原子的组合，分别，使所有的原子保持四倍。因此，它们的形成能分别比“六方环的一部分”构型低0.6、1.0和0.6 eV，到目前为止，这些构型被认为是最低能态。
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and pentavacancies in silicon. These new configurations consist of combinations of a ring hexavacancy with three, two, or one interstitial atoms, respectively, such that all atoms remain fourfold. As a result, their formation energies are lower by 0.6, 1.0, and 0.6 eV, respectively, than the "part of a hexagonal ring" configurations, believed until now to be the lowest-energy states.