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rraae(6)
Defects 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:rraaeEffects 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: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: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:rraae