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Effects 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:rraaeF-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:googlerraaescopusSnO2 Physical and Chemical Properties due to the impurity doping
ArticleAbstract: Abstract�First-principles calculations based on the Density Functional Theory (DFT) within the generPalabras claves:DFTAutores:A. Stashans, L. Puchaicela Huaca, R. Rivera EscobarFuentes:rraaeStructure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method
ArticleAbstract: Using first-principles density functional theory calculations within the generalised gradient approxPalabras claves:Ca-doping, DFT method, Electronic properties, magnetism, Structure, α-Cr O 2 3Autores:A. Stashans, F. Maldonado, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:googlerraaescopusQuantum chemical study of point defects in tin dioxide
Conference ObjectAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:., Electrical conductivity, Electronic properties, impurity doping, MicrostructureAutores:A. Stashans, Alexander Chamba, Ing. Quím. Freddy Marcillo Rivadeneira, L. Puchaicela Huaca, Patricio Puchaicela, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:rraaescopusMicrostructure 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