First-principles study of noncommutative band offsets at α-Cr 2O3/α-Fe2O3(0001) interfaces

John E. Jaffe, Michel Dupuis, Maciej Gutowski

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31 Citations (Scopus)


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 languageEnglish
Article number205106
Pages (from-to)205106-1-205106-7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - May 2004

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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