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Analysis of electrical and magnetic properties of zinc oxide: A quantum mechanical study
ArticleAbstract: Density functional theory (DFT) and generalized gradient approximation (GGA) have been employed to sPalabras claves:DFT, hydrogen, n-type electrical conductivity, Oxygen vacancy, Zinc oxideAutores:Ing. Quím. Freddy Marcillo Rivadeneira, Luis Villamagua, Stashans A.Fuentes:googlescopusGeometry of dopamine adsorption on rutile (110) surface
ArticleAbstract: Density functional theory (DFT) and generalized gradient approximation (GGA) have been employed to sPalabras claves:Adsorption, band-gap narrowing, DFT + U, dopamine, TiO rutile 2Autores:A. Stashans, Castillo P., D. Castillo Malla, Darwin Patricio Castillo Malla, J. Ontaneda Rojas, Jorge Ontaneda, Stashans A.Fuentes:googlerraaescopusEffects of vanadium impurity on TiO<inf>2</inf> properties
ArticleAbstract: Our present work is based on the density functional theory (DFT) studies of TiO2 crystals doped withPalabras claves:dft+u, Electronic properties, magnetism, Structure, TiO 2, V-dopingAutores:Jairo Escobar, Stashans A.Fuentes:scopusModelling of neutral vacancies in forsterite mineral
ArticleAbstract: Density functional theory and generalized gradient approximation have been employed to study Mg, SiPalabras claves:DFT, Electronic properties, Mg SiO forsterite 2 4, Microstructure, vacanciesAutores:Stashans A., Yetzabel FloresFuentes:scopus