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Density functional theory study of Al-doped hematite
ArticleAbstract: Using first-principles density functional theory calculations within the generalized gradient approxPalabras claves:Autores:A. Stashans, H. Pinto, Henry P. Pinto, L. Piedra, Lorena Piedra, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:googlerraaescopusEffects of Nb impurity on orthorhombic PbZrO<inf>3</inf> crystals
ArticleAbstract: A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical metPalabras claves:Autores:Richard Rivera, Stashans A.Fuentes:scopusHydrogen impurity in SrTiO<inf>3</inf>: Structure, electronic properties and migration
ArticleAbstract: The present paper reports a computational investigation of the geometry and electronic structure asPalabras claves:Autores:Barreto R., Luis Miguel Prócel Moya, Luis Villamagua, Stashans A.Fuentes:googlescopusPhysical and chemical properties of a G<inf>a</inf>-doped ZnO crystal
ArticleAbstract: First-principles calculations based on density functional theory and strengthened by Hartree-Fock coPalabras claves:Autores:Olivos K., Richard Rivera, Stashans A.Fuentes:scopusSimulation 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:googlescopus