[Pw_forum] charged defect

Paolo Giannozzi giannozz at democritos.it
Tue Apr 21 12:19:32 CEST 2009

On Apr 11, 2009, at 13:26 , ali kazempoor wrote:

>  I want to study O vacancy in TiO2 bulk

it's tricky, very tricky. May I suggest the following recent paper
by Alex Zunger: Phys. Rev. B78, 235104 (2008)? it is a general
paper on the problem of formation energies in charged defects.

Paolo Giannozzi, Democritos and University of Udine, Italy

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