Considering charge on vacancies in cp2k
anu... at gmail.com
Wed May 24 23:04:38 CEST 2017
I wonder if charge on vacancies (singly or doubly negatively charged) can
be considered in bulk Ge using cp2k. As far as I know charge on the total
system can be changed but doesn't it assures charge is localized at vacancy
or it is evenly distributed over the system?
I would like to study formation energies for vacancies with different
charges in bulk Ge system, does anyone has idea how to do this in cp2k? Any
sort of help is appreciated.
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