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Proceedings of SPIE - The International Society for Optical Engineering(4)
International Journal of Quantum Chemistry(1)
Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties(1)
Physical Review B - Condensed Matter and Materials Physics(1)
Computational study of self-trapped hole polarons in tetragonal BaTiO<inf>3</inf>
ArticleAbstract: We have used a quantum-chemical method developed for crystal calculations to investigate self-trappePalabras claves:Autores:Henry P. Pinto, Stashans A.Fuentes:googlescopusEffect of interstitial hydrogen on structural and electronic properties of BaTiO<inf>3</inf>
ArticleAbstract: We investigate the geometry and electronic structure of an interstitial H atom in the BaTiO3 crystalPalabras claves:Autores:Johnny Chimborazo, Stashans A.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 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 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 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: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