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Electron doping and magnetic moment formation in N- and C-doped MgO
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10.1063/1.3152781
/content/aip/journal/apl/94/25/10.1063/1.3152781
http://aip.metastore.ingenta.com/content/aip/journal/apl/94/25/10.1063/1.3152781

Figures

Image of FIG. 1.
FIG. 1.

Cartoon representing the level occupation of upon electron doping. In panel (a) the energy levels are those of the local geometry obtained from a relaxation initiated at the configuration, while in (b) those obtained from a relaxation initiated at the configuration. For , in both cases a doubly occupied spin-polarized doublet is followed by a doubly occupied unpolarized singlet (s) and separated by the Fermi level (red dashed line) from its minority spin component . Upon doping , in (a) the minority doublet gets progressively filled, while in (b) the doublet further splits into two singlets and the additional fractional charge distributes over the lower of the empty minority singlets. In both cases the magnetic moment goes as .

Tables

Generic image for table
Table I.

Mg–C bond length and supercell magnetic moment , of as a function of the electron doping . We indicate as the relaxed structure obtained from an atomic relaxation initiated at the geometry, and as that initiated at the geometry. In the bracket beside the bond length we indicate the degeneracy of the particular bond.

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/content/aip/journal/apl/94/25/10.1063/1.3152781
2009-06-22
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electron doping and magnetic moment formation in N- and C-doped MgO
http://aip.metastore.ingenta.com/content/aip/journal/apl/94/25/10.1063/1.3152781
10.1063/1.3152781
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