Tuning surface metallicity and ferromagnetism by hydrogen adsorption at the polar ZnO(0001) surface

Details Tuning surface metallicity and ferromagnetism by hydrogen adsorption at the polar ZnO(0001) surface Tuning surface metallicity and ferromagnetism by hydrogen adsorption at the polar ZnO(0001) surface

2009-07-27

arxiv.org/abs/0907.4637v2

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically favorable. The H covered surface is metallic and spin-polarized, with a noticeable magnetic moment at the surface region. Lower hydrogen coverages lead to strengthening of the H-Zn bonds, corrugation of the surface layer and to an insulating surface. Our results explain experimental observations of hydrogen adsorption on this surface, and not only predict a metal-insulator transition, but primarily provide a method to reversible switch surface magnetism by varying the hydrogen density on the surface.

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