Mostrando 3 resultados de: 3
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Computational Materials Science(1)
Lecture Notes in Engineering and Computer Science(1)
Proceedings of SPIE - The International Society for Optical Engineering(1)
Periodic DFT study of molecular crystals
Conference ObjectAbstract: Two molecular crystals have been studied using the first-principles density functional theory calculPalabras claves:DFT, Electronic properties, molecular crystals, StructureAutores:A. Stashans, Castillo P., D. Castillo Malla, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:rraaescopusQuantum-chemical simulation of Al- and Sc-bound hole polarons in BaTiO<inf>3</inf> crystal
ArticleAbstract: Quantum-chemical modelling of impurity-bound hole polarons in BaTiO3 crystal was carried out employiPalabras claves:Autores:Henry P. Pinto, Stashans A.Fuentes:googlescopusQuantum-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:googlescopus