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Hybrid density functional theory description of N- and C-doping of NiO
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10.1063/1.3596949
/content/aip/journal/jcp/134/22/10.1063/1.3596949
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/22/10.1063/1.3596949

Figures

Image of FIG. 1.
FIG. 1.

(a) Rock salt structure of undoped NiO showing a schematic of the AFM ordering found in undoped NiO. The black arrows show the spin directions, Ni is grey and oxygen is red. (b) Total EDOS for undoped NiO. The top panel of part (b) shows the HSE06 total EDOS and the bottom panel shows the DFT+U total EDOS.

Image of FIG. 2.
FIG. 2.

Local geometry of dopant for (a) C- and (b) N-doping of NiO. The pertinent geometry data are given in Table II. Ni is shown as blue spheres, O as red spheres, and the dopant as black spheres. In (b), the dashed-black lines indicate the long N–Ni bonds.

Image of FIG. 3.
FIG. 3.

EDOS for C-doped NiO. (Top panel) Total EDOS of undoped NiO; (middle panel) total EDOS of C-doped NiO (PEDOS); (bottom panel) EDOS projected onto Ni 3d and C 2p states; the latter are multiplied by a factor of 5 to make them more visible relative to Ni.

Image of FIG. 4.
FIG. 4.

EDOS for N-doped NiO. (Top panel) Total EDOS of undoped NiO; (middle panel) total EDOS of N-doped NiO; (bottom panel) EDOS projected onto Ni 3d and N 2p states; the latter are multiplied by a factor of 5 to make them more visible relative to Ni.

Image of FIG. 5.
FIG. 5.

Partial charge density plots taken in a (100) plane including the dopant (which is indicated) and neighbouring Ni atoms for the dopant-induced electronic states above the valence band for C and N doped NiO. (a) C doped NiO (b) N doped NiO. In both structures, the dopant is the grey sphere. The magnitude of the charge density goes from a minimum in blue to a maximum in red.

Image of FIG. 6.
FIG. 6.

DFT+U EDOS projected onto Ni 3d and C 2p states for C doped NiO.

Image of FIG. 7.
FIG. 7.

DFT+U EDOS projected onto Ni 3d and N 2p states for N doped NiO.

Tables

Generic image for table
Table I.

Formation energies (eV) of N- and C-doped NiO. Previous DFT+U results (Ref. 27) are given in parentheses.

Generic image for table
Table II.

Dopant-Ni distances (Å) and Ni magnetic moments for Ni atoms neighbouring the dopant site. Previous DFT+U geometries (Ref. 27) are given in parentheses. The Ni–O distance in undoped NiO is 2.10 Å.

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/content/aip/journal/jcp/134/22/10.1063/1.3596949
2011-06-10
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hybrid density functional theory description of N- and C-doping of NiO
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/22/10.1063/1.3596949
10.1063/1.3596949
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