Physics – Condensed Matter – Materials Science
Scientific paper
2009-10-02
JOURNAL OF APPLIED PHYSICS 106, 073912 (2009)
Physics
Condensed Matter
Materials Science
Scientific paper
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 Fe$_2$O$_3$-FeTiO$_3$ solid solutions and heterostructures. While the charge compensation mechanism through formation of a mixed \fetw, \feth-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 Al$_{2}$O$_{3}$(0001), commonly used as a substrate, is found to be energetically unfavorable as compared to films on Fe$_{2}$O$_{3}$(0001) or FeTiO$_{3}$(0001)-substrates.
Nabi Hasan Sadat
Pentcheva Rossitza
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