Effect of strain on the stability and electronic properties of ferrimagnetic Fe2-xTixO3 heterostructures from correlated band theory

Nabi, Hasan Sadat und Pentcheva, Rossitza (2009): Effect of strain on the stability and electronic properties of ferrimagnetic Fe2-xTixO3 heterostructures from correlated band theory. In: Journal of Applied Physics, Bd. 106, Nr. 7

Abstract

Based on density functional theory calculations including an on-siteHubbard U term, we investigate the effect of substrate-induced strain onthe properties of ferrimagnetic hematite-ilmenite solid solutions andheterostructures. While the charge compensation mechanism throughformation of a mixed Fe2+, Fe3+-contact layer is unaffected, strain canbe used to tune the electronic properties of the system, e. g., bychanging the position of impurity levels in the band gap. StrainingFe2O3-FeTiO3 films at the lateral lattice parameters of Al2O3(0001),commonly used as a substrate, is found to be energetically unfavorableas compared to films on Fe2O3(0001) or FeTiO3(0001)-substrates. (C) 2009American Institute of Physics. [doi:10.1063/1.3243083]

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Geowissenschaften > Department für Geo- und Umweltwissenschaften > Kristallographie und Materialwissenschaft
• Themengebiete: 500 Naturwissenschaften und Mathematik > 530 Physik ; 500 Naturwissenschaften und Mathematik > 540 Chemie ; 500 Naturwissenschaften und Mathematik > 550 Geowissenschaften, Geologie
• Sprache: Englisch