From chemistry-request@ccl.net Mon Apr 15 11:03:03 1991
Date:         Mon, 15 Apr 91 16:06:37 MEZ
From: Peter Deak <DEAK%DS0MPI11.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU>
Subject:      Quantum Chemistry of Solids
To: chemistry-list <chemistry@ccl.net>
Status: RO

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@DS0MPI11