Ab initio calculation of chromium oxide containing Ti dopant

First-principles computations based on the density functional theory within the generalised gradient approximation and introduced intra-atomic interaction term for strongly correlated electrons (DFT + U method) has been used in this work. Ti impurity doping in the ?-Cr 2O 3 crystal has been carried...

• Главный автор: Maldonado, F. (author)
• Другие авторы: Stashans, A. (author), Novillo, M. (author)
• Формат: article
• Опубликовано: 2011
• Предметы: ?-Cr O 2 3
• Online-ссылка: http://dspace.utpl.edu.ec/handle/123456789/19281