Theoretical study of highly strained InAs material from first-principles modelling: application to an ideal QD

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 a(oz) versus a(ox) (a(o)y), Gamma gap energies and band line-ups at the Gamma 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.