There is very little documentation on the chgexs parameter of exciting.ini. How is excess cell charge introduced into the problem? Does it correspond to "real" electrons or holes which e.g. can mediate exchange between magnetic atoms in a cell?
Thanks!
Andrei
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The "chgexs" parameter just adds charge to the total so that more empty states become occupied. There is a compensating background charge as well, and an associated energy. It is a fairly crude approximation to an electron or hole doped solid.
Cheers,
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi,
There is very little documentation on the chgexs parameter of exciting.ini. How is excess cell charge introduced into the problem? Does it correspond to "real" electrons or holes which e.g. can mediate exchange between magnetic atoms in a cell?
Thanks!
Andrei
Hi Andrei,
The "chgexs" parameter just adds charge to the total so that more empty states become occupied. There is a compensating background charge as well, and an associated energy. It is a fairly crude approximation to an electron or hole doped solid.
Cheers,
Kay.