Mostrando 9 resultados de: 9
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Proceedings of SPIE - The International Society for Optical Engineering(3)
Computational Condensed Matter(1)
Ferroelectrics(1)
International Journal of Quantum Chemistry(1)
Journal of Physics and Chemistry of Solids(1)
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:googlescopusAnalysis of radiation-induced hole localisation in titanates
Conference ObjectAbstract: Hole self-trapping in technologically important BaTiO3 and SrTiO3 crystals is studied using a quantuPalabras claves:BaTiO 3, Hole self-trapping, SrTiO 3Autores:Henry P. Pinto, 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:googlescopusMott-Wannier excitons in the tetragonal BaTiO<inf>3</inf> lattice
ArticleAbstract: Structural and electronic properties of excitons in the tetragonal BaTiO3 crystal is studied using aPalabras claves:BaTiO 3, Excitons, LUC, Luminescence, Structural and electronic propertiesAutores:Luis Miguel Prócel Moya, Stashans A., Tipán F.Fuentes:scopusH atom in BaTiO<inf>3</inf> and CaTiO<inf>3</inf> crystals: Structure, electronic properties and diffusion
Conference ObjectAbstract: We investigate effects that an H impurity produces upon the geometry and the electronic structure inPalabras claves:BaTiO 3, CaTiO 3, H impurity, Hartree-Fock formalismAutores:Castillo M., Johnny Chimborazo, Stashans A., Velasco C.Fuentes:scopusQuantum chemical study of effects produced by Nb- and La-doping in BaTiO<inf>3</inf>
Conference ObjectAbstract: The effects produced in BaTiO3 due to Nb and La doping have been studied. The investigation has beenPalabras claves:BaTiO 3, electron transfer, La electronic structure, Lattice distortion, NbAutores:Edgar J. Patiño, Nieminen R.M., Stashans A.Fuentes:scopusQuantum-chemical study of excitons in tetragonal BaTiO<inf>3</inf> and SrTiO<inf>3</inf> crystals
Conference ObjectAbstract: Using a quantum-chemical INDO method based on the Hartree-Fock formalism and the periodic large unitPalabras claves:BaTiO 3, Excitons, LUC, Luminescence, SrTiO 3, Structural and electronic propertiesAutores:Luis Miguel Prócel Moya, Ortiz D., Stashans A., Tipán F., Viteri R.Fuentes:googlescopusStructural and electronic effects in BaTiO<inf>3</inf> due to the Nb doping
Conference ObjectAbstract: Some effects in BaTiO3 due to the Nb-doping have been studied by means of the advanced quantum-chemiPalabras claves:BaTiO 3, electron transfer, electronic structure, Lattice distortion, Nb impurityAutores:Edgar J. Patiño, Stashans A.Fuentes:scopusTheoretical study of structural and optical properties of F-centers in tetragonal BaTiO<inf>3</inf>
Conference ObjectAbstract: Using the density functional theory (DFT) within the local density approximation (LDA) and a methodPalabras claves:BaTiO 3, DFT, F-center, Ferroelectric, Hartree-Fock, Oxygen-vacancy, Structural and optical propertiesAutores:Elliott S.D., Henry P. Pinto, Stashans A.Fuentes:googlescopus