The Hematite (α- Fe2O3) (0001) Surface: Evidence for Domains of Distinct Chemistry
Научная публикация
| Общее |
Язык:
Английский,
Жанр:
Статья (Full article),
Статус опубликования:
Опубликована,
Оригинальность:
Оригинальная
|
| Журнал |
Physical Review Letters
ISSN: 0031-9007
, E-ISSN: 1079-7114
|
| Вых. Данные |
Год: 1998,
Том: 81,
Номер: 5,
Страницы: 1038-1041
Страниц
: 4
DOI:
10.1103/PhysRevLett.81.1038
|
| Авторы |
Wang X.
1
,
Weiss W.
1
,
Shaikhutdinov Sh.K.
1
,
Ritter M.
1
,
Petersen M.
1
,
Wagner F.
1
,
Schlögl R.
1
,
Scheffler M.
1
|
| Организации |
| 1 |
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany
|
|
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 α- Fe2O3 (0001) films, which were prepared in high oxygen pressures.