First-principles study of noncommutative band offsets at α-Cr2O3/α-Fe2O3(0001) interfaces -: art. no. 205106

被引:31
作者
Jaffe, JE
Dupuis, M
Gutowski, M [1 ]
机构
[1] Pacific NW Natl Lab, Fundamental Sci Directorate, Div Chem Sci, Richland, WA 99352 USA
[2] Univ Gdansk, Dept Chem, PL-80952 Gdansk, Poland
关键词
D O I
10.1103/PhysRevB.69.205106
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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 Angstrom, corresponding to the shortest-period superlattice considered in a recent series of experiments [Chambers , 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 noncommutative 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).
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页码:205106 / 1
页数:7
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