Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19278
Title: Density functional theory study of Al-doped hematite
Authors: Rivera Escobar, R.
Stashans, A.
Pinto, H.
Piedra, L.
Keywords: dft+u
hematite
al dopant
magnetism
metadata.dc.date.available: 2011-11-09
2017-06-16T22:03:16Z
Issue Date: 1-Jan-2012
Publisher: Physica Scripta
Abstract: Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped ?-Fe 2O 3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and discussed in detail. Atomic displacements and Bader charges on atoms have been computed, showing that Al dopant converts the chemical bonding in its neighbourhood into a more ionic one. This work enhances our knowledge about how a crystalline lattice reacts in the presence of an Al impurity. It was found that Al incorporation produces some local changes in the band structure of the material without the creation of local energy levels within the band gap. The results provide evidence for changes in the magnetic moments in the vicinity of a defect, which means that ?-Fe 2O 3 doped with aluminum might not act as an antiferromagnetic substance.
metadata.dc.identifier.other: 10.1088/0031-8949/85/01/015602
URI: http://dspace.utpl.edu.ec/handle/123456789/19278
ISBN: 318949
Other Identifiers: 10.1088/0031-8949/85/01/015602
Other Identifiers: 10.1088/0031-8949/85/01/015602
metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.