Microstructure and optical properties of alpha - Fe2 O3 containing F-centres

Effects produced in the hematite (alpha-Fe2O3) crystal due to the presence of F-centre are reported in the present work. The results are based on the performed quantum-chemical modelling using the Hartree-Fock methodology. A supercell consisting of 120 atoms has been used throughout the computations...

• Autor principal: Rivera Escobar, R. (author)
• Otros Autores: Stashans, A. (author), Gonzalez, S. (author)
• Formato: article
• Publicado: 2009
• Materias: alpha; fe2o3; electronic properties; f; centre; hartree; fock method; hematite; optical properties; structure
• Acceso en línea: http://dx.doi.org/10.1016/j.spmi.2009.10.013; http://dspace.utpl.edu.ec/handle/123456789/19315