Abstract
The structure of the basal plane of the α phase of has been investigated using periodic ab initio Hartree-Fock theory. The Cr-terminated surface, which is nonpolar but is 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 top layer ions move inward toward the second-layer ions by nearly 50% of their original interlayer spacing. This results in a slight lowering of the Cr ionicity in the surface layer, but no large-scale changes in bond character have been found. We therefore propose that the mechanism behind this dramatic reconstruction is purely electrostatic in origin. © 1996 The American Physical Society.
- Received 23 May 1996
DOI:https://doi.org/10.1103/PhysRevB.54.14066
©1996 American Physical Society