Defects in TiO2 crystals

TiO2 crystals, anatase and rutile, have been studied using Density Functional Theory (DFT) and the Generalized Gradient Approximation (GGA). Also, the intraatomic interaction term for strongly correlated d-electrons (DFT+U approximation) has been utilized for a proper description of the Ti d-electro...

• Автор: Rivera Escobar, R. (author)
• Інші автори: Stashans, A. (author)
• Формат: article
• Опубліковано: 2013
• Предмети: anatase structures; band gap reduction; crystalline lattice; electrical conductivity; electronic and magnetic properties; generalized gradient approximations; impurity doping; tio
• Онлайн доступ: http://dspace.utpl.edu.ec/handle/123456789/19187