论文标题
表面结构和应变对INGAAS中依赖性分离的影响：第一原理研究
Influence of surface structure and strain on indium segregation in InGaAs: a first-principles investigation
论文作者
论文摘要
使用基于密度功能理论的第一原理计算研究了INGAAS中依赖原子的表面隔离。通过计算（100），（110）和（111）GAA的隔离能，我们分析了表面取向在依赖性分离中的决定性作用。此外，我们的计算表明，隔离能与施加应变的函数的变化很大程度上取决于表面重建。根据综合晶体轨道汉密尔顿人口探测的原子键合讨论了获得的隔离能量趋势。预计在本文中提出的结果将指导实验努力，以通过管理AS-Flux以及菌株的应用来控制隔离。
The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we analyze the decisive role of surface orientation on indium segregation. Further, our calculations reveal that the variation of segregation energy as a function of applied strain strongly depends on surface reconstruction. Obtained segregation energy trends are discussed in light of atomic bonding probed via integrated crystal orbital Hamilton population. Results presented in this paper are anticipated to guide experimental efforts to achieve control on In segregation by managing As-flux along with the application of strain.
