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Journal of Physics and Chemistry of Solids(3)
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Codoping of Ni and Fe in tetragonal BaTiO<inf>3</inf>
ArticleAbstract: Density functional theory and generalized gradient approximation including a Hubbard-like term werePalabras claves:BaTiO 3, density of states, dft+u, Magnetic momentAutores:Frank Maldonado, Soraya Jácome, Stashans A.Fuentes:googlescopusA quantum mechanical study of La-doped Pb(Zr,Ti)O<inf>3</inf>
ArticleAbstract: Lanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical aPalabras claves:electronic and structural property, Hartree-Fock method, lanthanum, Morphotropic phase boundary, pztAutores:Frank Maldonado, Stashans A.Fuentes:googlescopusDFT MODELING of BENZOYL PEROXIDE ADSORPTION on α -Cr<inf>2</inf>O<inf>3</inf> (0001) SURFACE
ArticleAbstract: Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used toPalabras claves:Adsorption, DFT + U, α -Cr O (0001) surface 2 3Autores:Frank Maldonado, Stashans A.Fuentes:googlescopusDFT modelling of hydrogen sulphide adsorption on α-Cr<inf>2</inf>O<inf>3</inf> (0001) surface
ArticleAbstract: Density functional theory has been used to pbkp_redict properties of hydrogen sulphide, H2S, adsorptPalabras claves:density functional theory, H S 2, Molecular adsorption, α-Cr O (0001) surface 2 3Autores:Frank Maldonado, Stashans A.Fuentes:googlescopusDFT study of Ag and La codoped BaTiO<inf>3</inf>
ArticleAbstract: Density functional theory and generalized gradient approximation including a Hubbard-like term was uPalabras claves:BaTiO 3, density of states, dft+u, n-type conductivityAutores:Frank Maldonado, Stashans A.Fuentes:googlescopusAb initio calculation of chromium oxide containing Ti dopant
ArticleAbstract: First-principles computations based on the density functional theory within the generalised gradientPalabras claves:DFT + U method, Electrical conductivity, Electronic properties, magnetism, Structure, Ti-doping, α-Cr O 2 3Autores:A. Stashans, Corina Novillo, F. Maldonado, Frank Maldonado, M. Novillo, Stashans A.Fuentes:googlerraaescopusAl-doped ZnO: Electronic, electrical and structural properties
ArticleAbstract: Changes in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al doping arePalabras claves:A. Electronic materials, A. Oxides, D. Defects, D. Electronic structure, D. MicrostructureAutores:A. Stashans, F. Maldonado, Frank Maldonado, Stashans A.Fuentes:googlerraaescopusFirst-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:googlerraaescopusFirst-principles spin-polarized calculations on the adsorption of ethanethiol molecule upon the nonpolar (10 10) ZnO surface
ArticleAbstract: The study of the molecular adsorption of ethanethiol upon the nonpolar (010 ¯ ) ZnO surface has beenPalabras claves:DFT + U, Dissociative chemisorption, Ethanethiol, Oxygen vacancy, ZnO surfaceAutores:Carini M., Carlos Tapia, Frank Maldonado, Jessica Cuesta, Luis Villamagua, Richard RiveraFuentes:googlescopusElectronic properties of Cr-, B-doped and codoped SrTiO<inf>3</inf>
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, SrTiO 3Autores:Frank Maldonado, Luz Maza, Stashans A.Fuentes:googlescopus