The hematite (alpha-Fe_2 O_3) (0001) surface: evidence for domains of distinct chemistry

Abstract

Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium: one being terminated by iron and the other by oxygen. Both exhibit huge surface relaxations (-57 % for the Fe- and -79 % for the O-termination) with important consequences for the surface electronic and magnetic properties. With scanning tunneling microscopy we observe two different surface terminations coexisting on single crystalline alpha-Fe_2 O_3 (0001) films, which were prepared in high oxygen pressures.

4 pages, 3 figures, appears in Phys. Rev. Lett. (August 1998). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.html

References in corpus (1)

• Ewald methods for polarizable surfaces with application to hydroxylation and hydrogen bonding on the (012) and (001) surfaces of alpha-Fe2O3

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