[Pw_forum] charged defect
kazempoor2000 at yahoo.com
Sat Apr 11 13:26:26 CEST 2009
I want to study O vacancy in TiO2 bulk . So , I need to know about different charged vacancy and then simulation of the large supercell containing the vacancy. I have two questions :
1- How can I find that how many possibilities are exist for charged vacancies ( I mean that wheather I have nuetral O or O+ or O- or etc).
Is these charged state related to experimental data or only determind by theory?
2- After, How can I make supercell input file that has charged vacancy. I mean that which parameter shoud be modified or added to make a supercell include charged defect? and how can I check they are correct?
Thanks a lot
Ali Kazempour,Isfahan University of technology,physics Dept
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