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Density functional study on ferromagnetism in nitrogen-doped anatase
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10.1063/1.3204463
/content/aip/journal/apl/95/6/10.1063/1.3204463
http://aip.metastore.ingenta.com/content/aip/journal/apl/95/6/10.1063/1.3204463

Figures

Image of FIG. 1.
FIG. 1.

The supercell of in anatase structure. Gray and red spheres represent the Ti atoms and the O atoms, respectively. Roman numbers labeled on O atoms are used to identify the doping configuration.

Image of FIG. 2.
FIG. 2.

Calculated DOS for . (a) The total DOS and LDOS for the Ti, O, and N; (b) orbital decomposed partial DOS (PDOS) for N . Fermi level is set to 0 eV and indicated by the vertical dashed line. The corresponding spin density is shown in (c).

Image of FIG. 3.
FIG. 3.

The spin density due to the two N dopants in (0,1) configuration in FM coupling (a) and AFM coupling (b). Blue and green isosurfaces correspond to up- and down-spin densities, respectively.

Tables

Generic image for table
Table I.

Values of the N–N distance after relaxation in nonspin-polarized (NSP), FM and AFM ordering, the relative energies , the magnetization energy , and the magnetic moment of N atoms calculated for all configurations. The relative energies is referred to the (0,1) configuration and the most stable state (either FM or AFM) is used for each configuration.

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/content/aip/journal/apl/95/6/10.1063/1.3204463
2009-08-10
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional study on ferromagnetism in nitrogen-doped anatase TiO2
http://aip.metastore.ingenta.com/content/aip/journal/apl/95/6/10.1063/1.3204463
10.1063/1.3204463
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