pseudopotential for Uranium and Plutonium
Posted: Sat Apr 30, 2011 1:09 pm
Dear All,
I am interested in predicting the intrinsic defect energies (Schottky, Frenkel etc.) in both the bulk and low index (bulk terminated) surfaces of UO2 and PuO2.
Are there any recommendations for what pseudopotentials to use ? Are there any PAW available ? I've checked the forum and found that this question has been asked several months before but I couldn't find any answer.
I would highly appreciate some contribution.
Best regards,
Xenophon
I am interested in predicting the intrinsic defect energies (Schottky, Frenkel etc.) in both the bulk and low index (bulk terminated) surfaces of UO2 and PuO2.
Are there any recommendations for what pseudopotentials to use ? Are there any PAW available ? I've checked the forum and found that this question has been asked several months before but I couldn't find any answer.
I would highly appreciate some contribution.
Best regards,
Xenophon