Ab initio calculation of band edges modified by (001) biaxial strain in group IIIA–VA and group IIB–VIA semiconductors: Application to quasiparticle energy levels of strained InAs/InP quantum dot

Results of first-principles full potential calculations of absolute position of valence and conduction energy bands as a function of (001) biaxial strain are reported for group IIIA\u2013VA (InAs, GaAs, InP) and group IIB\u2013VIA (CdTe, ZnTe) semiconductors. Our computational procedure is based on the Kohn\u2013Sham form of density functional theory (KS DFT), local spin density approximation (SDA), variational treatment of spin-orbital coupling, and augmented plane wave plus local orbitals method (APW+lo). The band energies are evaluated at lattice constants obtained from KS DFT total energy as well as from elastic free energy. The conduction band energies are corrected with a rigid shift to account for the LSDA band gap error. The dependence of band energies on strain is fitted to polynomial of third degree and results are available for parameterization of biaxial strain coupling in empirical tight-binding models of IIIA\u2013VA and IIB\u2013VIA self-assembled quantum dots (SAQDs). The strain effects on the quasiparticle energy levels of InAs/InP SAQD are illustrated with empirical atomistic tight-binding calculations.Peer reviewed: YesNRC publication: Ye