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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 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 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:googlescopusAl-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:googlerraaescopusDoping of SnO<inf>2</inf> with H atoms: An alternative way to attain n-type conductivity
ArticleAbstract: We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the resuPalabras claves:Autores:Carini M., Frank Maldonado, Luis Villamagua, Stashans A.Fuentes:googlescopusSimulation of pure and defective wurtzite-type ZnO
ArticleAbstract: Changes in the structural and electronic properties of zinc oxide (ZnO) due to the O vacancy and F-cPalabras claves:Autores:Frank Maldonado, Stashans A.Fuentes:googlescopusQuantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials
ArticleAbstract: tructural and electronic properties of lead-zirconate-titanate (PZT) materials doped with a lanthanuPalabras claves:Hartree- Fock method, La-doping, PZT materials, Structure and electronic propertiesAutores:A. Stashans, F. Maldonado, Frank Maldonado, Stashans A.Fuentes:googlerraaescopusThe liquid exfoliation of graphene in polar solvents
ArticleAbstract: Graphene is the most attractive 2D nanomaterial with interesting applications from smart coating toPalabras claves:DMF, ethanol, Graphene, Liquid exfoliation, Sonication, Three-factor ANOVAAutores:Bellucci S., Caputi L.S., Carlos Tapia, Cataldo A., Cristian Vacacela Gomez, Frank Maldonado, Gabriela Viviana Tubon Usca, Luis Villamagua, Marco Guevara, Talia Tene FernándezFuentes:googlescopus