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Physica B: Condensed Matter(2)
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Change in the electrical conductivity of SnO2 crystal from n-type to p-type conductivity
ArticleAbstract: The long-sought fully transparent technology will not come true if the n region of the p-n junctionPalabras claves:Crystal structureAutores:A. Stashans, C. Liu, L. Villamagua Conza, M. Carini, P. Lee, Y. LiuFuentes: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:rraaeFundamental and excited states of F-type centres in MgSiO3 perovskite
ArticleAbstract: Quantum-chemical modelling based on the HartreeFock methodology and a periodic supercell model is doPalabras claves:Crystal structureAutores:A. Stashans, L. Piedra, T. BricenoFuentes:rraaeElectronic 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:rraaescopusEffects 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:rraaeLarge hole polarons in Sc-doped TiO2 crystals
ArticleAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:DFT + UAutores:A. StashansFuentes: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:rraaeModelling of Al impurity in perovskite and ilmenite structures of MgSiO3
ArticleAbstract: A methodology based on the Hartree-Fock theory is used to study pure MgSiO3 crystals as well as Al dPalabras claves:Aluminium dopingAutores:A. Stashans, G. Chamba, L. ErasFuentes:rraaeSimulation of iron impurity in BaTiO3 crystals
OtherAbstract: Iron-doped barium titanate (BaTiO3) has been simulated taking into account cubic and tetragonal crysPalabras claves:Autores:A. Stashans, D. Castillo Malla, Darwin Patricio Castillo MallaFuentes:googlerraae