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Journal of Physics and Chemistry of Solids(4)
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Change 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:googlescopusCodoping of Ni and Fe in tetragonal BaTiO<inf>3</inf>
ArticleAbstract: Density functional theory and generalized gradient approximation including a Hubbard-like term werePalabras claves:BaTiO 3, density of states, dft+u, Magnetic momentAutores:Frank Maldonado, Soraya Jácome, Stashans A.Fuentes:googlescopusComputational study of self-trapped hole polarons in tetragonal BaTiO<inf>3</inf>
ArticleAbstract: We have used a quantum-chemical method developed for crystal calculations to investigate self-trappePalabras claves:Autores:Henry P. Pinto, 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:googlescopusAnalysis of radiation-induced hole localisation in titanates
Conference ObjectAbstract: Hole self-trapping in technologically important BaTiO3 and SrTiO3 crystals is studied using a quantuPalabras claves:BaTiO 3, Hole self-trapping, SrTiO 3Autores:Henry P. Pinto, Stashans A.Fuentes:googlescopusA quantum mechanical study of La-doped Pb(Zr,Ti)O<inf>3</inf>
ArticleAbstract: Lanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical aPalabras claves:electronic and structural property, Hartree-Fock method, lanthanum, Morphotropic phase boundary, pztAutores:Frank Maldonado, Stashans A.Fuentes:googlescopusDFT MODELING of BENZOYL PEROXIDE ADSORPTION on α -Cr<inf>2</inf>O<inf>3</inf> (0001) SURFACE
ArticleAbstract: Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used toPalabras claves:Adsorption, DFT + U, α -Cr O (0001) surface 2 3Autores:Frank Maldonado, Stashans A.Fuentes:googlescopusDFT 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:googlerraaescopusDFT modelling of hydrogen sulphide adsorption on α-Cr<inf>2</inf>O<inf>3</inf> (0001) surface
ArticleAbstract: Density functional theory has been used to pbkp_redict properties of hydrogen sulphide, H2S, adsorptPalabras claves:density functional theory, H S 2, Molecular adsorption, α-Cr O (0001) surface 2 3Autores:Frank Maldonado, Stashans A.Fuentes:googlescopus