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First-principles study of magnetic properties in V-doped ZnO
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10.1063/1.2768628
/content/aip/journal/apl/91/6/10.1063/1.2768628
http://aip.metastore.ingenta.com/content/aip/journal/apl/91/6/10.1063/1.2768628

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Energy differences, , for the six configurations of ZnO supercell with V doping. The lighter spheres are Zn, the darker spheres are O, and the bigger and red spheres are V.

Image of FIG. 2.
FIG. 2.

(Color online) Calculated total and partial DOS for the ZnO bulk and the thin film supercell with and without V doping.

Image of FIG. 3.
FIG. 3.

(Color online) Supercell of the ZnO slab consisting of 56 Zn and 56 O atoms. The numbered spheres represent Zn.

Tables

Generic image for table
Table I.

(in eV) is the relative energy with respect to the ground state configurations of IV and I for (crystal) and (thin film) supercells, respectively. is the total energy difference between the AFM and FM states (in eV) for each configuration. The optimized V–V distance (in Å) and magnetic moments (in ) at V atom for all the configurations for bulk supercell and slab supercell are also given.

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/content/aip/journal/apl/91/6/10.1063/1.2768628
2007-08-08
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of magnetic properties in V-doped ZnO
http://aip.metastore.ingenta.com/content/aip/journal/apl/91/6/10.1063/1.2768628
10.1063/1.2768628
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