Mostrando 10 resultados de: 19
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Journal of Physics and Chemistry of Solids(3)
Physica Scripta(3)
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Physica B: Condensed Matter(2)
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Química física(12)
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Física(2)
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 Analysis of the Adsorption of Phenol on the Nonpolar (1010) ZnO Surface
ArticleAbstract: In this work, a study of the molecular adsorption and geometry of phenol on the nonpolar (1010) ZnOPalabras claves:Autores:Frank Maldonado, Luis Villamagua, Richard RiveraFuentes:scopusDFT 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 ethanol on BaTiO <inf>3</inf> (0 0 1) surface
ArticleAbstract: The Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) approach andPalabras claves:BaTiO (0 0 1) 3, density of states, DFT + U, Electron localization function, ethanol, vdWAutores:Frank Maldonado, Jimmy Maldonado, Luis Villamagua, Richard RiveraFuentes:scopusDFT 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:googlerraaescopus