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

John E. Jaffe, Michel Dupuis, Maciej Gutowski

Research output: Contribution to journalArticle

31 Citations (Scopus)

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 languageEnglish
Article number205106
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number20
DOIs
Publication statusPublished - May 2004

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Hematite
hematite
Crystal atomic structure
Corundum
Aluminum Oxide
Magnetic structure
Valence bands
atomic structure
Electronic structure
Density functional theory
aluminum oxides
Metals
Oxygen
density functional theory
electronic structure
valence
oxygen
metals
ferric oxide
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles study of noncommutative band offsets at α-Cr 2O3/α-Fe2O3(0001) interfaces. / Jaffe, John E.; Dupuis, Michel; Gutowski, Maciej.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 69, No. 20, 205106, 05.2004.

Research output: Contribution to journalArticle

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