Dear users
In simulation of charged defect in bulk? ,makov-payne correction are used. But
the terms that add to correct the total energy need to count madeulun constant.
I study TiO2 in tetragonal cell( the size of cell is 2*2*3). How can I obtain
madeulung constant?
thanks? a lot
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran. Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
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