Mostrando 10 resultados de: 10
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International Journal of Quantum Chemistry(3)
Chinese Physics Letters(1)
Computational Condensed Matter(1)
Ferroelectrics(1)
International Journal of Modern Physics B(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 electrical and magnetic properties of zinc oxide: A quantum mechanical study
ArticleAbstract: Density functional theory (DFT) and generalized gradient approximation (GGA) have been employed to sPalabras claves:DFT, hydrogen, n-type electrical conductivity, Oxygen vacancy, Zinc oxideAutores:Ing. Quím. Freddy Marcillo Rivadeneira, Luis Villamagua, 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:googlescopusElectronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory
ArticleAbstract: Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impuPalabras claves:Autores:A. Stashans, Krupskaya Rivera, Stashans A.Fuentes:rraaescopusMott-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-doped PbTiO<inf>3</inf>: Structure and electronic properties
ArticleAbstract: The geometry and electronic properties of the interstitial H atom in the tetragonal PbTiO3 crystal hPalabras claves:Ferroelectric polarization, H-doping, Hartree-Fock method, PbTiO 3, Structural and electronic propertiesAutores:Richard Rivera, Stashans A.Fuentes:scopusStructural and Electronic Properties of PZT
Conference ObjectAbstract: The structural and electronic properties of Zr-doped PbTiO3 crystals are investigated. A quantum-chePalabras claves:Lead titanate, LUC, Structural and electronic properties, Zr dopingAutores:César H. Zambrano, Luis Miguel Prócel Moya, Sánchez A., Stashans A.Fuentes:scopusStructural 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:scopusStructural properties of PbTiO<inf>3</inf> and PbZr<inf>x</inf>Ti<inf>1-x</inf>O<inf>3</inf>: A quantum-chemical study
ArticleAbstract: We investigate the structural and electronic properties of pure and Zr-doped PbTiO3 crystals. The naPalabras claves:Impurity-doping, LUC, PbTiO 3, PbZrTiO 3, Structural and electronic propertiesAutores:César H. Zambrano, Luis Miguel Prócel Moya, Sánchez A., Stashans A.Fuentes:scopusSuperconductivity and Jahn-Teller polarons in titanates
ArticleAbstract: The present work focuses on the superconductivity phenomenon in La-doped SrTiO3 crystal, and the JahPalabras claves:Autores:Henry P. Pinto, Sánchez P., Stashans A.Fuentes:googlescopus