Ⅲ-Ⅴ族半导体准粒子能量的第一性原理赝势计算(英文)

The self-consistent pseudopotential calculation method is used in ab initio calculations of quasiparticle energies for semiconductors with particular attentions paid to GaAs. Although having highly accurate for ground state properties the traditional Density Functional Theory for calculations of many electron systems is not very reliable when applied to excited states. The long standing proble mof underestimations of ab initio calculated energy band gaps for semiconductors and insulators is well known. For Si, Ge and GaAs, e.g., the first principle pssudopotential calculations yield band gaps of 0.52eV, 0.07eV and 0.461eV, respectively, as compared with the experimental measurements of 1.17eV, 0.744eV and 1.51eV. When taking quasiparticle self-energies into account, the excitations (quasiparticle energies) of the many electron systems can be accurately described. The lowest calculated excitation energies above tin highest occupied levels are accurate to within a few percent of experimental band gaps. We have performed ab initio quasiparticle energy calculations for GaAs; our calculated energy band gap Eg= 1.524eV is in excellent agreement with experiments. In Green's function approach GW approximation is utilized, and Generalized Plasma Pole model is used to obtain dynamical dielectric matrix.