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PGI-1 Seminar: Prof. Dr. Walter Lambrecht

Computational issues in the study of point defects

24 Sep 2012 11:30

Case Western Reserve University, Cleveland


I will discuss three issues in the study of point defects: the LDA band gap underestimate, the LDA self-interaction error and
the finite size effects. The oxygen vacancy in ZnO will be used as a test case to discuss the first and last issue,
N in ZnO, and cation vacancies will be used as example to discuss the self-interaction error. I will try to give an overview
of the on-going discussion on these issues and my point of view on them, not just my own results. Finally, I will discuss some suggested roads to overcome these issues, in particular LDA+U based on GW.


Prof. Dr. Stefan Blügel
Phone: +49 2461 61-4249
Fax: +49 2461 61-2850
email: s.bluegel@fz-juelich.de