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DFT calculations of tin dioxide crystals containing heavily-doped fluorine
ArticleAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:DFT, Fluorine doping, n-type conductivity, SnO 2Autores:A. Stashans, F. Marcillo, Ing. Quím. Freddy Marcillo Rivadeneira, Stashans A.Fuentes:googlerraaescopusDopamine adsorption configurations on anatase (101) surface
ArticleAbstract: Present work is based on the density functional theory (DFT) and generalized gradient approximationPalabras claves:Adsorption, dft+u, dopamine, TiO anatase 2Autores:A. Stashans, Castillo P., D. Castillo Malla, Darwin Patricio Castillo Malla, F. Marcillo, Ing. Quím. Freddy Marcillo Rivadeneira, Stashans A.Fuentes:googlerraaescopusSnO2 physical and chemical properties due to the impurity doping
Conference ObjectAbstract: First-principles calculations based on the Density Functional Theory (DFT) within the generalized grPalabras claves:DFT, impurity doping, Point defectsAutores:Ing. Quím. Freddy Marcillo Rivadeneira, Patricio Puchaicela, Richard Rivera, Stashans A., Washington ChambaFuentes:scopus