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Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet
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10.1063/1.3442507
/content/aip/journal/apl/96/22/10.1063/1.3442507
http://aip.metastore.ingenta.com/content/aip/journal/apl/96/22/10.1063/1.3442507

Figures

Image of FIG. 1.
FIG. 1.

The atomic configurations of monolayer ZnO sheet (a) with initial wurtzite structure and (b) the side view after full relaxation. The solid rhombus denotes the unit cell. (c) The band structures and DOS of relaxed ZnO sheet. The arrow denotes the spin-polarized direction. The valance band maximum is set to zero.

Image of FIG. 2.
FIG. 2.

The relaxed atomic configurations, band structures, and DOS for (a) the ZnOGS–2H, (b) ZnOGS–OH, and (c) ZnOGS–ZnH. The arrow denotes the spin-polarized direction. The energy of the highest occupied level is set to zero.

Image of FIG. 3.
FIG. 3.

PDOS for (a) the ZnOGS-OH and (b) ZnOGS-ZnH. (c) The difference of spin charge density on planes of the ZnOGS–ZnH.

Tables

Generic image for table
Table I.

The optimized structural parameters and adsorption energies of ZnO sheets. The lattice constant (Å), average bond length (Å) between Zn and O atoms, (Å) between O and H atoms, (Å) between Zn and H atoms, buckled height (Å) between Zn and O layers, and adsorption energy (eV/unit cell).

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/content/aip/journal/apl/96/22/10.1063/1.3442507
2010-06-04
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet
http://aip.metastore.ingenta.com/content/aip/journal/apl/96/22/10.1063/1.3442507
10.1063/1.3442507
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