Local-density-derived semiempirical nonlocal pseudopotentials for InP with applications to large quantum dots

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

Huaxiang Fu; Alex Zunger

2002

Scholarcy highlights

  • 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
  • By solving a set of linear equations, we extract from these crystalline potentials the corresponding screened atomic 'spherical LDA' potentials vSLDA╬▒>(|q|) for sites ╬▒=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
  • 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
  • Since the resulting pseudopotentials are 'soft', they can be applied within a plane-wave basis in combination with a Gaussian correction to large systems for which LDA calculations are prohibitively expensive
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