Abstract
Using first-principles density functional theory, we have modeled the atomic, electronic and magnetic structure of epitaxial interfaces between alpha-hematite and alpha-chromia (corundum structure) in the hexagonal (0001) basal plane. Our model was a superlattice with a period of about 27.5 Å, corresponding to the shortest-period superlattice considered in a recent series of experiments [Chambers et al., Phys. Rev. B 61, 13223 (2000)]. Two different epitaxial interface structures were studied: (i) an oxygen plane separating an Fe double layer from a Cr double layer or (ii) a metal double layer split between Fe and Cr. We found that these two structures are close in total energy but have distinct spin structure and different valence band offsets [chromia above hematite by 0.4 and 0.6 eV for (i) and (ii), respectively], possibly explaining the experimental non-commutative band offset seen in this system (0.3±0.1 eV for hematite grown atop chromia, and 0.7 ±0.1 eV for the reverse).
Original language | English |
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Article number | 205106 |
Pages (from-to) | 205106-1-205106-7 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 69 |
Issue number | 20 |
DOIs | |
Publication status | Published - May 1 2004 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics