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Physica Scripta(3)
Lecture Notes in Engineering and Computer Science(2)
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)
International Journal of Quantum Chemistry(1)
Journal of Materials Science(1)
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:rraaePhysical 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:rraaeSnO2 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:rraae