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Nabi, Hasan Sadat; 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, Vol. 106, No. 7
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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]