Mostrando 10 resultados de: 29
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Codoping 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: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 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 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:googlescopusDFT 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:googlescopusDefects in TiO<inf>2</inf> crystals
Conference ObjectAbstract: TiO2 crystals, anatase and rutile, have been studied using Density Functional Theory (DFT) and the GPalabras claves:Acceptor-type defect, impurity doping, Physical propertiesAutores:Richard Rivera, Stashans A.Fuentes:scopusAl-doped ZnO: Electronic, electrical and structural properties
ArticleAbstract: Changes in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al doping arePalabras claves:A. Electronic materials, A. Oxides, D. Defects, D. Electronic structure, D. MicrostructureAutores:A. Stashans, F. Maldonado, Frank Maldonado, Stashans A.Fuentes:googlerraaescopusF-center impact on photoelectrochemical properties in hematite
ArticleAbstract: Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect inPalabras claves:F-center, optical properties, Structure, α-Fe O 2 3Autores:Richard Rivera, Stashans A.Fuentes:scopusElectronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory
ArticleAbstract: Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impuPalabras claves:Autores:A. Stashans, Krupskaya Rivera, Stashans A.Fuentes:rraaescopus