[Wien] Anyone done Silicium yet?

[Michael Frotscher]

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Hello, Wien-ML

Having resolved the choice-of-origin-issue (thanks to all), I did some 
calculations on substances in the diamond lattice. Everything went fine, 
although I'm not quite sure about the results.

I calculated DOS of Diamond and Silicium and both look like one would expect. 
But I found band gaps that are smaller than quoted in the literature. Si had 
a gap of 0.041Ry which equals 0.557eV (literature: 1.09eV). The difference in 
diamond is less, but there: 4.14eV opposed to the 5.2eV found in the 
literature.

How can this be explained?
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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