Ti-doped alpha-Fe2O3 by quantum-chemical modeling

Structure and electronic properties of Ti-doped hematite (?-Fe 2O3) crystal have been studied using a quantum-chemical method based on the Hartree-Fock theory. A supercell model employing a system consisting of 120 atoms has been exploited throughout the investigation. The impurity presence produces...

• Hoofdauteur: Rivera Escobar, R. (author)
• Andere auteurs: Stashans, A. (author)
• Formaat: article
• Gepubliceerd in: 2010
• Onderwerpen: alpha; fe2o3; electronic properties; structure; ti; doping
• Online toegang: http://dx.doi.org/10.1016/j.solidstatesciences.2010.05.019; http://dspace.utpl.edu.ec/handle/123456789/19316