期刊
PHYSICAL REVIEW B
卷 81, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.115301
关键词
-
资金
- Spanish Ministry of Science and Technology [MAT2006-05122, MAT2007-66719-C03-2]
Total energy calculations for the adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface predict that a metal-insulator transition and the reversible switch of surface magnetism can be achieved by varying the hydrogen density on the surface. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically favorable. The H(1x1) covered surface is metallic and spin polarized. Lower hydrogen coverages lead to a nonmagnetic insulating surface, with strengthened H-Zn bonds and corrugation of the topmost layers. Our results explain the experimental observation of formation of an ordered H(1x1) overlayer on the ZnO(0001) surface and its unexpected evolution toward a disordered layer. Furthermore, we identify a mechanism which can contribute to the room-temperature ferromagnetism measured in ZnO thin films and nanoparticles.
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