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International Journal of Quantum Chemistry(3)
Physica B: Condensed Matter(3)
Journal of Physics and Chemistry of Solids(2)
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A quantum-chemical approach to Ni and Fe codoping in SnO2
ArticleAbstract: © 2016 World Scientific Publishing Company Density functional theory and generalized gradient approxPalabras claves:CorreAutores:A. StashansFuentes:rraaeA quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals
ArticleAbstract: Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystPalabras claves:electronic structureAutores:A. Stashans, P. Medina, S SerranoFuentes:rraaeA quantum-chemical study of phosphor impurity in BaTiO3 crystal
ArticleAbstract: Structural and electronic effects produced by a P impurity in the cubic and tetragonal BaTiO3 latticPalabras claves:BaTiO 3Autores:A. Stashans, G. VidalFuentes:rraaeDFT calculations of tin dioxide crystals containing heavily-doped fluorine
ArticleAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:DFT, Fluorine doping, n-type conductivity, SnO 2Autores:A. Stashans, F. Marcillo, Ing. Quím. Freddy Marcillo Rivadeneira, Stashans A.Fuentes:googlerraaescopusDFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface
ArticleAbstract: Density functional theory has been used to pbkp_redict properties of hydrogen sulphide, H2S, adsorptPalabras claves:density functional theoryAutores:A. Stashans, F. MaldonadoFuentes: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:rraaeFe-doped SnO2: A Quantum-chemical Approach
ArticleAbstract: We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. DifPalabras claves:dft+u, impurity doping, magnetism, Microstructure, SnO2Autores:A. Stashans, L. Puchaicela HuacaFuentes: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:googlerraaescopusElectronic properties of Cr-, B-doped and codoped SrTiO3
ArticleAbstract: Spin-polarized density functional theory (DFT) computations have been carried out to investigate Cr-Palabras claves:density of states, dft+u, Electron localization function, SrTiO3Autores:A. StashansFuentes:rraaeElectronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3
ArticleAbstract: The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO3 havPalabras claves:CaCO 3Autores:A. Stashans, G. Chamba, H. PintoFuentes:rraae