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Ethanol adsorption on SrTiO<inf>3</inf> surfaces
ArticleAbstract: Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUPalabras claves:Adsorption, electronic structure, ethanol, Periodic LUC model, SrTiO surface 3Autores:Fernando Javier Torres, Stashans A., Viteri R.Fuentes:scopusMott-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:scopusHole polarons in pure BaTiO<inf>3</inf> studied by computer modeling
ArticleAbstract: Self-trapped hole polarons in technologically important perovskite-type ceramic of BaTiO3 have beenPalabras claves:Autores:Henry P. Pinto, 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:googlerraaescopusStructural and electronic properties of PbZr<inf>x</inf>Ti<inf>1-x</inf>O<inf>3</inf> (x = 0.5, 0.375): A quantum chemical study
ArticleAbstract: The structural and electronic properties of the PZT materials PbZr0.5Ti0.5O3 and PbZr0.375Ti0.625O3Palabras claves:impurity doping, LUC, PbTiO 3, PbZrTiO 3, Structural and electronic propertiesAutores:César H. Zambrano, Luis Miguel Prócel Moya, Sánchez A., 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:scopus