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

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

1998-07-14

arxiv.org/abs/cond-mat/9807202v1

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevLett.81.1038

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.

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