Mostrando 10 resultados de: 14
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IAENG Transactions on Engineering Sciences - Special Issue of the International MultiConference of Engineers and Computer Scientists, IMECS 2013 and World Congress on Engineering, WCE 2013(1)
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DFT study of chromium-doped SnO2 materials
ArticleAbstract: Density functional theory (DFT) and generalised gradient approximation have been employed to study ePalabras claves:Autores:A. Stashans, L. Puchaicela Huaca, R. Rivera EscobarFuentes:rraaeDefects in TiO2 crystals
ArticleAbstract: TiO2 crystals, anatase and rutile, have been studied using Density Functional Theory (DFT) and the GPalabras claves:anatase structures, band gap reduction, crystalline lattice, Electrical conductivity, electronic and magnetic properties, generalized gradient approximations, impurity doping, tioAutores:A. Stashans, R. Rivera EscobarFuentes:rraaeDensity functional theory study of Al-doped hematite
ArticleAbstract: Using first-principles density functional theory calculations within the generalized gradient approxPalabras claves:Autores:A. Stashans, H. Pinto, Henry P. Pinto, L. Piedra, Lorena Piedra, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:googlerraaescopusF-center impact on F-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:?-Fe O 2 3Autores:A. Stashans, R. Rivera EscobarFuentes:rraaeFirst-principles calculations of chromium oxide containing impurities
Conference ObjectAbstract: First-principles calculations based on the Density Functional Theory (DFT) within the Generalized GrPalabras claves:Autores:A. Stashans, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:googlerraaescopusEffects of Nb impurity on orthorhombic PbZrO3 crystals
ArticleAbstract: A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical metPalabras claves:fock method, hartree, Nb impurity, pbzro3Autores:A. Stashans, R. Rivera EscobarFuentes:rraaeH-doped PbTiO3: Structure and electronic properties
ArticleAbstract: The geometry and electronic properties of the interstitial H atom in the tetragonal PbTiO3 crystal hPalabras claves:Ferroelectric polarizationAutores:A. Stashans, R. Rivera EscobarFuentes:rraaeMicrostructure and optical properties of alpha - Fe2 O3 containing F-centres
ArticleAbstract: Effects produced in the hematite (alpha-Fe2O3) crystal due to the presence of F-centre are reportedPalabras claves:alpha, centre, Electronic properties, f, fe2o3, fock method, hartree, hematite, optical properties, StructureAutores:A. Stashans, R. Rivera Escobar, S. GonzalezFuentes:rraaePeriodic DFT study of molecular crystals
Conference ObjectAbstract: Two molecular crystals have been studied using the first-principles density functional theory calculPalabras claves:DFT, Electronic properties, molecular crystals, StructureAutores:A. Stashans, Castillo P., D. Castillo Malla, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:rraaescopusPhysical and chemical properties of a Ga-doped ZnO crystal
ArticleAbstract: First-principles calculations based on density functional theory and strengthened by Hartree-Fock coPalabras claves:dft+u, Doping, GA, znoAutores:A. Stashans, K. Olivos, R. Rivera EscobarFuentes:rraae