In this section
@article{Rehbein:1998:10.1142/s0218625x98000621,
author = {Rehbein, C and Michel, F and Harrison, NM and Wander, A},
doi = {10.1142/s0218625x98000621},
journal = {Surface Review and Letters},
pages = {337--340},
title = {Ab Initio total energy studies of the α-Cr2O3 (0001) and (0112) surfaces},
url = {http://dx.doi.org/10.1142/s0218625x98000621},
volume = {5},
year = {1998}
}
TY - JOUR
AB - The surface structure of the basal plane and of the thermodynamically most stable facet of the α phase of Cr<inf>2</inf>O<inf>3</inf> has been studied using periodic ab initio Hartree-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 of Cr<sup>3+</sup> ions moves inward toward the second layer of O<sup>2-</sup> ions by nearly 50% of their original interlayer spacing. The (0112) 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.
AU - Rehbein,C
AU - Michel,F
AU - Harrison,NM
AU - Wander,A
DO - 10.1142/s0218625x98000621
EP - 340
PY - 1998///
SN - 0218-625X
SP - 337
TI - Ab Initio total energy studies of the α-Cr2O3 (0001) and (0112) surfaces
T2 - Surface Review and Letters
UR - http://dx.doi.org/10.1142/s0218625x98000621
VL - 5
ER -
