1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The electronic and magnetic properties of (Mn,N)-codoped ZnO from first principles
Rent:
Rent this article for
USD
10.1063/1.3511365
/content/aip/journal/jap/108/11/10.1063/1.3511365
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/11/10.1063/1.3511365

Figures

Image of FIG. 1.
FIG. 1.

A 32-atom ZnO supercell with lattice sites labeled.

Image of FIG. 2.
FIG. 2.

(a) The energy band structure and (b) DOS of pure ZnO.

Image of FIG. 3.
FIG. 3.

Calculated spin DOS for . The total DOS vs different energy (left, -axis) and the partial DOS of states vs different energy (right, -axis). Fermi level is set at zero.

Image of FIG. 4.
FIG. 4.

Calculated spin DOS for . The total DOS vs different energy (left, -axis) and the partial DOS of and neighboring states vs different energy (right, -axis). Fermi level is set at zero.

Image of FIG. 5.
FIG. 5.

(a) Total energy per supercell for an AFM and FM state and (b) the difference in total energy per Mn between AFM and FM for different geometry configurations. with highest total energy was chosen as an energy reference in configuration I for alloy.

Image of FIG. 6.
FIG. 6.

(a) Total energy per supercell for an AFM and FM state and (b) the difference in total energy per Mn between AFM and FM for different geometry configurations. with highest total energy was chosen as an energy reference in configuration 2 for alloy.

Image of FIG. 7.
FIG. 7.

The partial DOS of (a) in configuration I with an AFM state, and in configurations (b) 9 with an AFM state and (c) 9 with a FM state.

Tables

Generic image for table
Table I.

Geometry optimization of ZnO at different cut-off energies. is total energy.

Generic image for table
Table II.

Relaxed structures of (Mn substitution of Zn on site 17 in Fig. 1), (N substitution of O on site 9 in Fig. 1), and (Mn and N substitution of Zn and O on site 17 and site 9 in Fig. 1, respectively) are compared with the experimental structure of . The lattice constants , lattice angles , and the fractional coordinates of lattice sites 17 and 9 are shown.

Generic image for table
Table III.

Total energies of the FM and AFM phase in different configurations for the supercell. The highest FM energy in configuration I is set to be zero. M means the average unpaired electron number of each Mn atom.

Generic image for table
Table IV.

Thirteen geometrically possible configurations of a supercell consisting of two Mn and one N in a ZnO supercell with substituent Mn and N sites labeled. and stand for the distance of N between N and the near/far Mn atom, respectively.

Loading

Article metrics loading...

/content/aip/journal/jap/108/11/10.1063/1.3511365
2010-12-15
2014-04-20
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The electronic and magnetic properties of (Mn,N)-codoped ZnO from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/11/10.1063/1.3511365
10.1063/1.3511365
SEARCH_EXPAND_ITEM