[Wien] Bandgap of ionic bonds
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takarabe at das.ous.ac.jp
Fri Apr 29 12:54:03 CEST 2005
Hello Wien2k users,
I have begun to study a bandstructure of a relatively new semicondutor supposed
to have a strong ionic bonding.
The bandgap calculated is about the 1/10 of the experimental one(1 eV). I tryed three
exchange-correlation energy functions recommended in the WIEN2K
but the result is same. I once heard that other types are also available as hidden options.
Does anyone show me, if it is so, how to use other functions and which one is
probaly appropriate for more ionic materials ? Is there are any physical reason for
a suitable exchange-correlation for ionic materials rather than covalent bonds ?
One more complicataion; if I increase the R*Kmax value to 8 or higher, the bandgap disappears.
The total energiy decreases, of course. Any suggestions are very much appreciated for this
behavior.
Thank you very much.
K.Takarabe/Okayama University of Science, Japan
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