Mostrando 5 resultados de: 5
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Computational Materials Science(1)
Journal of Physical Chemistry C(1)
Journal of Physics Condensed Matter(1)
Physical Review B - Condensed Matter and Materials Physics(1)
Proceedings of SPIE - The International Society for Optical Engineering(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:googlescopusDensity-functional study of impurity-related DX centers in CdF<inf>2</inf>
ArticleAbstract: We have studied computationally the CdF2 crystal doped with Al, Ga, In, Sc and Y impurities, using tPalabras claves:Autores:Henry P. Pinto, Nieminen R.M.Fuentes:googlescopusFirst-principles studies of paramagnetic vivianite Fe<inf>3</inf>(PO <inf>4</inf>)<inf>2</inf>·8H<inf>2</inf>O surfaces
ArticleAbstract: Using density-functional theory, we have computed the structural and electronic properties of paramaPalabras claves:Autores:Henry P. Pinto, Leszczynski J., Michalkova A.Fuentes:googlescopusMechanism of the Verwey transition in magnetite: Jahn-Teller distortion and charge ordering patterns
ArticleAbstract: We have performed density functional calculations with on-site Coulomb repulsion corrections of systPalabras claves:Autores:Elliott S.D., Henry P. PintoFuentes:googlescopusTheoretical 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