Subject: Re: CCL:Electronic Spectra of inorganic crystals

From: Geoff Hutchison <hutchisn:at:chem.northwestern.edu>
Date: Thu, 29 May 2003 10:09:27 -0500

On Thursday, May 29, 2003, at 01:00  AM, Philip Stortz wrote:

> Time for my annual hopeful question, is there currently a program that 
> calculates electronic spectra of inorganic crystals (and their 
> surfaces) with any accuracy?

I have little experience in these calculations, but do collaborate with 
a solid-state physics group that calculates semiconductor band 
structures all the time. The state-of-the-art AFAIK, are 
"screened-exchange" DFT band codes, or GW calculations. These produce 
band structues and optical properties of crystals and "slabs" at 
surfaces to a high degree of accuracy.

(Hmm, I probably have papers on those somewhere around here, so please 
ask if you want more details. Or do a search on "Prof. Arthur Freeman" 
at Northwestern, and you'll turn up this group.)

But you also said "trends" were OK, in which case, most DFT band 
structure codes should do what you want with no problem (e.g. DMol3, 
which I've used, FLAPW, or Wein2K, etc.) The band gap is usually given 
in eV directly from the calculation.

Regards,
-Geoff

--
-Geoff Hutchison		<hutchisn:at:chem.northwestern.edu>
Ratner/Marks Groups	(847) 491-3295
Northwestern Chemistry	http://www.chem.northwestern.edu/