Quantum chemical study of point defects in tin dioxide

First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA), and the introduction of intra-atomic interaction term for strongly correlated-electrons (DFT+, have been utilized to study defective crystals. Introduction of some impuriti...

• المؤلف الرئيسي: Rivera Escobar, R. (author)
• مؤلفون آخرون: Stashans, A. (author), Puchaicela Huaca, L. (author)
• التنسيق: article
• منشور في: 2014
• الموضوعات: .
• الوصول للمادة أونلاين: http://dspace.utpl.edu.ec/handle/123456789/19147