Theoretical study of highly strained InAs material from first-principles modelling: application to an ideal QD
Theoretical study of highly strained InAs material from first-principles modelling: application to an ideal QD
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基于第一性原理建模的高应变 InAs 材料的理论研究：应用于理想量子点
DOI：
10.1088/0022-3727/41/16/165505
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
S. Loualiche
中科院分区：
文献类型：
--
作者：
L. Pédesseau;J. Even;A. Bondi;W. Guo;S. Richard;H. Folliot;C. Labbé;C. Cornet;O. Dehaese;A. Le Corre;O. Durand;S. Loualiche
我们研究了高应变InAs材料的性能计算的第一性原理建模使用ABINIT软件包。我们首先模拟散装InAs晶体的特性，并将它们与实验和密度泛函理论的结果进行比较。其次，我们把我们的注意力集中在InAs晶体的应变效应与逐步应变逐步达到晶格匹配参数的InP，GaAs和GaP衬底。第4节是专门研究一个假设的球形InAs/GaP量子点（QD）。讨论了InAs锌盐相和InAs岩盐相的静液压变形效应。第五节研究了双轴形变和界面结构的晶格参数aoz与aox（aoy）、Γ带隙能和Γ点处的能带排列的关系。从头算结果进行了比较，揭示了高应变InAs材料的导带的非线性行为的经验计算。
We study the properties of highly strained InAs material calculated from first-principles modelling using ABINIT packages. We first simulate the characteristics of bulk InAs crystals and compare them with both experimental and density functional theory results. Secondly, we focus our attention on the strain effects on InAs crystals with a gradual strain reaching progressively the lattice matched parameters of InP, GaAs and GaP substrates. Section 4 is dedicated to the study of a hypothetical spherical InAs/GaP quantum dot (QD). The effect of hydrostatic deformations for both InAs zinc-blende phase and InAs rocksalt phase is discussed. Section 5 is devoted to the dependence of the lattice parameter aoz versus aox (aoy), Γ gap energies and band line-ups at the Γ point for biaxial deformations and interfacial structures. Ab initio results are compared with the empirical calculations which reveal nonlinear behaviour of the conduction band for highly strained InAs material.