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arXiv 1601.04762cond-mat.mes-hall
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单个Ge/Si量子点弹性应变场的计算

Calculation of Elastic Strain Fields for Single Ge/Si Quantum Dots

Yu. N. Morokov, M. P. Fedoruk

摘要:

采用基于Keating势的原子模型和共轭梯度法模拟了Ge/Si量子点的应变场。计算是在集群近似下进行的,使用包含约300万个原子的集群,属于150个配位球。计算了形成硅导带底部的不同谷的应变能量密度和电子势能的空间分布。结果表明,硅中的应变场随着距离量子点中心的距离的增加而迅速减小,因此只有在非常大的量子点中才能观察到团簇边界的影响。

英文摘要:

An atomistic model based on the Keating potential and the conjugate gradient method are used for simulation of the strain fields for single Ge/Si quantum dots. Calculations are performed in the cluster approximation using clusters containing about three million atoms belonging to 150 coordination spheres. The spatial distributions of the strain energy density and electron potential energy are calculated for different valleys forming the bottom of the silicon conduction band. It is shown that the strain field in silicon decreases sufficiently rapidly with distance from the center of the quantum dot, so the influence of the cluster boundary is observed only for very large quantum dots.

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