[en] In the same way that atomic calculations have been used previously to extract bare ionic pseudopotentials, self-consistent bulk calculations can be used to construct screened atomic pseudopotentials. We use such a method to construct screened nonlocal atomic pseudopotentials for InP. A series of bulk, local-density-approximation (LDA) calculations are performed on a few InP crystal structures, covering a range of unit-cell volumes, to produce bulk potentials {V_LDA(G)}. By solving a set of linear equations, we extract from these crystalline potentials the corresponding screened atomic open-quotes spherical LDAclose quotes (SLDA) potentials v_SLDA^α(|q|) for sites α=In or P. In combination with the nonlocal part of the usual LDA pseudopotentials, these SLDA potentials give band structures and wave functions that are virtually indistinguishable from the self-consistent LDA results for bulk InP. In the next step, we apply linear changes to the local SLDA potentials (while keeping the nonlocal potentials at their LDA values), to fit the band structures to experiment. Interestingly, this removal of LDA eigenvalue errors requires only small and subtle changes in the potential emdash mostly an upshift in the region near the cation core, with nearly no change at the bond center. Furthermore, the linear changes to the SLDA potentials result mostly in an upshift of the conduction bands with little effect on the valence bands. Because only small changes in the potential suffice to fit the bands to experimental results, the wave functions remain virtually unchanged relative to those in the original LDA calculation. Hence, we obtain semiempirical pseudopotentials which can produce ab initio LDA-quality wave functions with experimentally measured band structures, effective masses, and deformation potentials. (Abstract Truncated)

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[en] Published in summary form only

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[en] The vibration spectra induced by different impurities in semiconductor III-V-compounds are discussed. The numerical results for the case of Gallium Phosphide are given and compared with experimental results. (author). 10 refs, 2 figs, 2 tabs

[en] Joint consideration is given to the fluorescent K-bands and K-spectra of phosphorus absorption in glass-like and crystalline CdGeP₂. Moreover, the same spectra have been obtained for the crystalline ZnGeP₂. In the crystal-glass transition the emission spectrum varies appreciably, the variation being still more pronounced for the absorption spectrum. The observed variations of the X-ray spectra point to the fact that the absence of the long-range order in the glass leads to a strong spreading of the energy distribution of the electron state density both in the valence and the conduction bands. This spreading increases along with the electron state energy

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