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000006326 084__ $$2WoS$$aPhysics, Condensed Matter
000006326 1001_ $$0P:(DE-Juel1)130823$$aMavropoulos, Ph.$$b0$$uFZJ
000006326 245__ $$aFerromagnetism in nitrogen-doped MgO: Density-functional calculations
000006326 260__ $$aCollege Park, Md.$$bAPS$$c2009
000006326 300__ $$a184403
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000006326 520__ $$aThe 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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000006326 65320 $$2Author$$aconduction bands
000006326 65320 $$2Author$$aCurie temperature
000006326 65320 $$2Author$$adensity functional theory
000006326 65320 $$2Author$$adoping profiles
000006326 65320 $$2Author$$aexchange interactions (electron)
000006326 65320 $$2Author$$aferromagnetic materials
000006326 65320 $$2Author$$ainterstitials
000006326 65320 $$2Author$$along-range order
000006326 65320 $$2Author$$amagnesium compounds
000006326 65320 $$2Author$$amagnetic moments
000006326 65320 $$2Author$$amagnetic relaxation
000006326 65320 $$2Author$$anitrogen
000006326 65320 $$2Author$$apercolation
000006326 65320 $$2Author$$aRPA calculations
000006326 7001_ $$0P:(DE-Juel1)VDB37180$$aLezaic, M.$$b1$$uFZJ
000006326 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.96.207602
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.102.017201
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1143/JPSJ.73.2952
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.ssc.2005.06.032
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.78.140404
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.78.134427
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.79.024407
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.70.201202
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.93.137202
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.70.165203
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.47.558
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.81.3002
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/19/43/436227
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.85.1088
000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.77.014418
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.72.184415
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000006326 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/3/39/006
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