Ab initio modeling of boron clustering in silicon
Ab initio modeling of boron clustering in silicon
复制标题
硅中硼团簇的从头开始建模
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
M. Masquelier
中科院分区：
文献类型：
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作者：
Xiang;W. Windl;M. Masquelier
我们给出了硅中硼-间隙团簇的结构和能量学的从头计算结果，以及这些团簇的成核、生长和溶解的连续体模型。讨论了团簇的结构及其与硼沉淀和间隙团簇形成的可能关系。我们发现密度泛函理论的局部密度近似和广义梯度近似都不能很好地预测退火和活化实验的能量学。然而，对这些数字稍加修改，就会得到一个具有良好预测品质的模型。
We present results of ab initio calculations for the structure and energetics of boron-interstitial clusters in Si and a respective continuum model for the nucleation, growth, and dissolution of such clusters. The structure of the clusters and their possible relationship to boron precipitates and interstitial-cluster formation are discussed. We find that neither the local-density approximation nor the generalized-gradient approximation to the density-functional theory result in energetics that predict annealing and activation experiments perfectly well. However, gentle refitting of the numbers results in a model with good predictive qualities.