Ab initioTotal Energy Studies of theα-Cr2O3(0001) and$(01\bar{1}2)$Surfaces

C. Rehbein, F. Michel, N. M. Harrison and A. Wander
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C. Rehbein: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK
F. Michel: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK
N. M. Harrison: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK;
A. Wander: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK

Surface Review and Letters (SRL), 1998, vol. 05, issue 01, 337-340

Abstract: The surface structure of the basal plane and of the thermodynamically most stable facet of the α phase ofCr2O3has been studied using periodicab initioHartree–Fock theory. The Cr-terminated (0001) surface, which is nonpolar but charged, is found to be stable. However, a large scale relaxation of the surface layer away from the ideal bulk-terminated structure has been found. The outermost layer ofCr3+ions moves inward toward the second layer ofO2-ions by nearly 50% of their original interlayer spacing. The$(01\bar{1}2)$surface, which is oxygen-terminated, is also nonpolar, and stable. Again an appreciable relaxation, with the top layer moving outward compared with the ideal bulk structure, is found. The driving force behind both effects is presumed to be mainly electrostatic.

Date: 1998
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DOI: 10.1142/S0218625X98000621

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