This title appears in the Scientific Report :
2009
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.80.184403 in citations.
Please use the identifier: http://hdl.handle.net/2128/11019 in citations.
Ferromagnetism in nitrogen-doped MgO: Density-functional calculations
Ferromagnetism in nitrogen-doped MgO: Density-functional calculations
The magnetic state of nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be spin polarized with a moment of 1 mu(B) per nitrogen atom and to interact ferromagnetically via the doub...
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Personal Name(s): | Mavropoulos, Ph. |
---|---|
Lezaic, M. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IFF-1 |
Published in: | Physical Review B Physical review / B, 80 80 (2009 2009) 18 18, S. 184403 184403 |
Imprint: |
College Park, Md.
APS
2009
|
Physical Description: |
184403 |
DOI: |
10.1103/PhysRevB.80.184403 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
80 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/11019 in citations.
The magnetic state of nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be spin polarized with a moment of 1 mu(B) per nitrogen atom and to interact ferromagnetically via the double-exchange mechanism in the full concentration range. The long-range magnetic order is established above a finite concentration of about 1.5% when the percolation threshold is reached. The disorder is described within the coherent-potential approximation, with the exchange interactions harvested by the method of infinitesimal rotations. The Curie temperature T-C, calculated within the random-phase approximation, increases linearly with the concentration, and is found to be about 30 K for 10% concentration. Besides the substitution of single nitrogen atoms, also interstitial nitrogen atoms, dimers and trimers, and their structural relaxations are discussed with respect to the magnetic state. Possible scenarios of engineering a higher Curie temperature are analyzed, with the conclusion that an increase in T-C is difficult to achieve, requiring a particular attention to the choice of chemistry. |