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A quantum chemical analysis of Zn and Sb doping and co-doping in SnO<inf>2</inf>
ArticleAbstract: This work presents a quantum chemical study of Zn and Sb doping and co-doping in SnO2 carried out byPalabras claves:Autores:Carini M., Castillo P., Luis Villamagua, Richard RiveraFuentes:googlescopusChange in the electrical conductivity of SnO<inf>2</inf> crystal from n-type to p-type conductivity
ArticleAbstract: The long-sought fully transparent technology will not come true if the n region of the p-n junctionPalabras claves:Crystal structure, density functional theory, n-type conductivity, p-type conductivity, Tin dioxide (SnO ) 2Autores:Carini M., Lee P., Liu C., Liu Y., Luis Villamagua, Stashans A.Fuentes:googlescopusBand gap engineering of graphene through quantum confinement and edge distortions
ArticleAbstract: Based on the density functional theory approach we explore the chances endured by energy gap (EG) ofPalabras claves:density functional theory, Graphene, NanoribbonsAutores:A. Stashans, C. Gomez, Carini M., Cristian Vacacela Gomez, L. Villamagua Conza, Luis Villamagua, M. Carini, Stashans A.Fuentes:googlerraaescopusAnalysis 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:googlescopusDFT Analysis of the Adsorption of Phenol on the Nonpolar (1010) ZnO Surface
ArticleAbstract: In this work, a study of the molecular adsorption and geometry of phenol on the nonpolar (1010) ZnOPalabras claves:Autores:Frank Maldonado, Luis Villamagua, Richard RiveraFuentes:scopusDFT modelling of ethanol on BaTiO <inf>3</inf> (0 0 1) surface
ArticleAbstract: The Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) approach andPalabras claves:BaTiO (0 0 1) 3, density of states, DFT + U, Electron localization function, ethanol, vdWAutores:Frank Maldonado, Jimmy Maldonado, Luis Villamagua, Richard RiveraFuentes:scopusDFT study of intrinsic and induced p-type conductivity of ZnO material
ArticleAbstract: Density functional theory and generalized gradient approximation including a Hubbard-like term was uPalabras claves:density functional theory, Electrical conductivity, N-type, Nitrogen doping, P-type, Zinc vacancy, ZnO materialAutores:Ing. Quím. Freddy Marcillo Rivadeneira, Luis Villamagua, Stashans A.Fuentes:googlescopusDoping SnO<inf>2</inf> crystal with increasing concentrations of Zn and Sb atoms: A quantum chemical analysis
ArticleAbstract: Density functional theory (DFT) methodology was used to analyze the changes upon the physical properPalabras claves:Doping, Sb, SnO 2, ZNAutores:Carini M., Castillo P., Frank Maldonado, Luis VillamaguaFuentes:googlescopusDoping of SnO<inf>2</inf> with H atoms: An alternative way to attain n-type conductivity
ArticleAbstract: We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the resuPalabras claves:Autores:Carini M., Frank Maldonado, Luis Villamagua, Stashans A.Fuentes:googlescopusHydrogen impurity in SrTiO<inf>3</inf>: Structure, electronic properties and migration
ArticleAbstract: The present paper reports a computational investigation of the geometry and electronic structure asPalabras claves:Autores:Barreto R., Luis Miguel Procel Moya, Luis Villamagua, Stashans A.Fuentes:googlescopus