Pseudopotentials

 

The Solid State Theory group routinely works with two specific types of empirical pseudopotentials (EPM).

EPMs fitted to a continuous functional form in reciprocal space.

These can be fitted with or without the Spin Orbit interaction. See A.J. Williamson et. al. for more details.

  1. GaAsN

 

 

Semi Empirical Pseudopotentials

These are fitted to reproduce LDA quality wavefunctions as well as experimental band gaps. See H. Fu et. al. Phys. Rev. B 55, 1642 (1997) and L.W. Wang et. al. Phys. Rev. B 51, 17398 (1995) for more details.

  1. InP

The following two files contain the functional form and fitted parameters for the SEPM and SLDA potentials.

(i) InP SEPM data file
(ii) InP SLDA data file

  1. CdSe

The following three files contain the fitted parameters for the SEPM potential (same format as InP) and the non-local matrix.

(i) CdSe parameters data file
(ii) Cd non-local matrix data file
(iii) Se non-local matrix data file