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Magnetism of Cr-doped ZnO with intrinsic defects
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10.1063/1.4727951
/content/aip/journal/jap/111/11/10.1063/1.4727951
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/11/10.1063/1.4727951

Figures

Image of FIG. 1.
FIG. 1.

The 3 × 3 × 2 supercell of wurtzite ZnO containing 36 Zn (white) and 36 O (black) atoms with the labeled magnetic atomic sites. Here, Zn atoms at different sites are replaced by two Cr atoms, which gives seven distinct pairs of Cr atoms, such as (0,1), (0,2), (0,3), (0,4), (0,5), (0,6), and (0,7), respectively.

Image of FIG. 2.
FIG. 2.

The formation energy as a function of E F for Cr defect in ZnO under (a) Cr-rich and (b) O-rich conditions. The charge states of Cr defect are marked accordingly. Only the stable part of a certain charge state is shown. The experimental gap of ZnO,  = 3.37 eV, is adopted.

Image of FIG. 3.
FIG. 3.

The formation energies as a function of EF for intrinsic defects in Cr-doped ZnO under (a) Cr-rich and Zn-rich conditions and (b) O-rich condition. The left and right segments in dotted vertical line correspond, respectively, to doped and regions in the ZnO:Cr system. The charge states of defects are marked accordingly. Only the stable part of a certain charge state is shown. The experimental gap of ZnO, , is adopted.

Image of FIG. 4.
FIG. 4.

(a) Total DOS and (b) Cr-3d and (c) O-2p PDOS of Zn35CrO36 (Cr substituting for Zn as Cr3+). The Fermi level (dashed line) is set as the zero energy. Positive (negative) values correspond to the majority (minority) spin.

Image of FIG. 5.
FIG. 5.

The Cr-3d PDOS of Zn35CrO36 (Cr substituting for Zn as Cr3+) with (a) , (b) , and (c) defect. The Fermi level (dashed line) is set as the zero energy. Positive (negative) values correspond to the majority (minority) spin.

Image of FIG. 6.
FIG. 6.

The total energies of Zn34Cr2O36 (Cr substituting for Zn as Cr3+) with defect for seven different configurations under FM state.

Tables

Generic image for table
Table I.

Energy difference (eV) between FM and AFM states for each configuration with various defects.

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/content/aip/journal/jap/111/11/10.1063/1.4727951
2012-06-07
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Magnetism of Cr-doped ZnO with intrinsic defects
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/11/10.1063/1.4727951
10.1063/1.4727951
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