Impact ionization in GaAs: a screened exchange density functional approach

Details Impact ionization in GaAs: a screened exchange density functional approach Impact ionization in GaAs: a screened exchange density functional approach

2001-08-24

arxiv.org/abs/cond-mat/0108400v1

Physics

Condensed Matter

Materials Science

11 pages, 4 figures, Submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.65.113206

Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane wave (FLAPW) method. The calculated impact ionization rates show a marked orientation dependence in {\bf k} space, indicating the strong restrictions imposed by the conservation of energy and momentum. This anisotropy diminishes as the impacting electron energy increases. A Keldysh type fit performed on the energy-dependent rate shows a rather soft edge and a threshold energy greater than the direct band gap. The consistency with available Monte Carlo and empirical pseudopotential calculations shows the reliability of our approach and paves the way to ab-initio calculations of pair production rates in new and more complex materials.

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