First-principles calculations of 002 structure factors for electron scattering in strained InxGa1−xAs
First-principles calculations of 002 structure factors for electron scattering in strained InxGa1−xAs
复制标题
应变 InxGa1−xAs 中电子散射的 002 结构因子的第一性原理计算
DOI：
--
复制
发表时间：
2005
期刊：
影响因子：
--
通讯作者：
D. Lamoen
中科院分区：
文献类型：
--
作者：
A. Rosenauer;M. Schowalter;F. Glas;D. Lamoen
本文采用线性增广平面波+局域轨道（LAPW+lo）方法计算了应变和非应变InxGa 1 −xAs合金（x=0 ~ 1）中电子散射的002结构因子。应变InxGa 1-xAs的计算是根据在电子束方向上具有大、小和中间厚度的试样中的应变状态进行的。此外，考虑了静态原子位移的影响。计算出的002结构因子在In浓度为16.4%时消失。这个值与以前报道的实验测量值吻合得很好。我们的结果是一个显着的改进，相对于孤立原子近似预测的值为22.5%。
We report on computation of 002 structure factors for electron scattering in strained and unstrained InxGa1−xAs alloys (x=0 to 1) by the linearised augmented plane-wave+local orbitals (LAPW+lo) method. The calculations of strained InxGa1-xAs were performed according to the strain state in specimens with large, small, and intermediate thickness in the electron beam direction. Additionally, the effect of static atomic displacements is taken into account. The calculated 002 structure factor vanishes at an In concentration of 16.4 %. This value is in good agreement with previously reported experimental measurements. Our results are a significant improvement with respect to the isolated atom approximation which predicts a value of 22.5 %.