Quantum Chemistry of Solids

From: Peter Deak <DEAK%DS0MPI11.BITNET |-at-| OHSTVMA.ACS.OHIO-STATE.EDU>
Subject: Quantum Chemistry of Solids
Date: Mon, 15 Apr 91 16:06:37 MEZ

I am involved in the calculation of the properties of defects and
 impurities in
 silicon crystals. Before starting this project I have examined the performance
 of various semi-empirical methods (CNDO,INDO,MINDO,MNDO,AM1) for the perfect Si
 lattice, and found MINDO/3 the best. I have achieved some nice results with it
 since then on H and O defect complexes but now I am stuck because I lack the
 bonding parameters between Si and other impurities, notably B, Al, N, and P. Is
 anyone aware of such parameters ?
 Another problem: our next project is going to be the calculation of defect pro-
 perties in metal-oxides (partially ionic). I know about two codes doing that:
 HADES and ICECAP. I need answers to the following questions:
 1. Are there other alternatives ?
 2. Which are the pros and contras for each of them ?
 3. Can they run on a RISK 6000 workstation (in reasonable time) ?
 4. How (and for how much) can one get hold of them ?
 5. Does anyone know the e-mail address of Barry Kunz ?
 Thank you all for any information.
                                       Peter Deak
                                       Humboldt-fellow at MPI Stuttgart
                                       DEAK |-at-| DS0MPI11