The hematite (α-Fe2O3) (0001) surface:: Evidence for domains of distinct chemistry

被引:449
作者
Wang, XG [1 ]
Weiss, W [1 ]
Shaikhutdinov, SK [1 ]
Ritter, M [1 ]
Petersen, M [1 ]
Wagner, F [1 ]
Schlogl, R [1 ]
Scheffler, M [1 ]
机构
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
关键词
D O I
10.1103/PhysRevLett.81.1038
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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-Fe2O3 (0001) films, which were prepared in high oxygen pressures.
引用
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页码:1038 / 1041
页数:4
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