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Scripts, Tutorials and Applications / How to charge a system NiO with oxygen vacancy
« on: October 17, 2010, 17:53 »
I have a question which would like to get suggest from all you.
I follow the guide from tutorial for electronic structure of NiO using LDA . I have a NiO cell , i want take out one oxygen ion (O-2) therefore the NiO system will be charge +2 . However , I dont find out the way to charge the system to simulate the bandgap .
Could any one can help me in this issue? thank you for your help
I follow the guide from tutorial for electronic structure of NiO using LDA . I have a NiO cell , i want take out one oxygen ion (O-2) therefore the NiO system will be charge +2 . However , I dont find out the way to charge the system to simulate the bandgap .
Could any one can help me in this issue? thank you for your help