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

الأصل · EN

Based on density functional theory (DFT) calculations including an on-site Hubbard U term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic Fe₂O₃-FeTiO₃ solid solutions and heterostructures. While the charge compensation mechanism through formation of a mixed, -contact layer is unaffected, strain can be used to tune the electronic properties of the system, e.g. by changing the position of impurity levels in the band gap. Straining hematite/ilmenite films at the lateral parameters of Al₂O₃(0001), commonly used as a substrate, is found to be energetically unfavorable as compared to films on Fe₂O₃(0001) or FeTiO₃(0001)-substrates.