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| Hauptseite > Publikationsdatenbank > Ferromagnetism in nitrogen-doped MgO: Density-functional calculations > print |
| Hauptseite > Publikationsdatenbank > Ferromagnetism in nitrogen-doped MgO: Density-functional calculations > print |
| 001 | 6326 | ||
| 005 | 20230426083013.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.80.184403 |2 DOI |
| 024 | 7 | _ | |a WOS:000272310900061 |2 WOS |
| 024 | 7 | _ | |a 2128/11019 |2 Handle |
| 037 | _ | _ | |a PreJuSER-6326 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Mavropoulos, Ph. |b 0 |u FZJ |0 P:(DE-Juel1)130823 |
| 245 | _ | _ | |a Ferromagnetism in nitrogen-doped MgO: Density-functional calculations |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2009 |
| 300 | _ | _ | |a 184403 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Physical Review B |x 1098-0121 |0 4919 |y 18 |v 80 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
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| 542 | _ | _ | |i 2009-11-02 |2 Crossref |u http://link.aps.org/licenses/aps-default-license |
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| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a conduction bands |
| 653 | 2 | 0 | |2 Author |a Curie temperature |
| 653 | 2 | 0 | |2 Author |a density functional theory |
| 653 | 2 | 0 | |2 Author |a doping profiles |
| 653 | 2 | 0 | |2 Author |a exchange interactions (electron) |
| 653 | 2 | 0 | |2 Author |a ferromagnetic materials |
| 653 | 2 | 0 | |2 Author |a interstitials |
| 653 | 2 | 0 | |2 Author |a long-range order |
| 653 | 2 | 0 | |2 Author |a magnesium compounds |
| 653 | 2 | 0 | |2 Author |a magnetic moments |
| 653 | 2 | 0 | |2 Author |a magnetic relaxation |
| 653 | 2 | 0 | |2 Author |a nitrogen |
| 653 | 2 | 0 | |2 Author |a percolation |
| 653 | 2 | 0 | |2 Author |a RPA calculations |
| 700 | 1 | _ | |a Lezaic, M. |b 1 |u FZJ |0 P:(DE-Juel1)VDB37180 |
| 700 | 1 | _ | |a Blügel, S. |b 2 |u FZJ |0 P:(DE-Juel1)130548 |
| 773 | 1 | 8 | |a 10.1103/physrevb.80.184403 |b American Physical Society (APS) |d 2009-11-02 |n 18 |p 184403 |3 journal-article |2 Crossref |t Physical Review B |v 80 |y 2009 |x 1098-0121 |
| 773 | _ | _ | |a 10.1103/PhysRevB.80.184403 |g Vol. 80, p. 184403 |p 184403 |n 18 |q 80<184403 |0 PERI:(DE-600)2844160-6 |t Physical review / B |v 80 |y 2009 |x 1098-0121 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevB.80.184403 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/6326/files/PhysRevB.80.184403.pdf |y OpenAccess |
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