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Exchange parameters from approximate self-interaction correction scheme
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10.1063/1.2751165
/content/aip/journal/jcp/127/3/10.1063/1.2751165
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/3/10.1063/1.2751165

Figures

Image of FIG. 1.
FIG. 1.

(Color online) H–He–H chains at an interatomic distance of .

Image of FIG. 2.
FIG. 2.

(Color online) Cubic perovskite structure of . Color code: , , and .

Image of FIG. 3.
FIG. 3.

(Color online) Band structure for type II antiferromagnetic obtained with (a) LDA, (b) , and (c) ( and ). The valence band top is aligned at (horizontal line).

Image of FIG. 4.
FIG. 4.

(Color online) DOS for type II antiferromagnetic KNiF3 obtained with (a) LDA, (b) ASIC1, and (c) ( and ). The valence band top is aligned at (vertical line). The experimental UPS spectrum from Ref. 56 is also presented (thick green line). The relative binding energy is shifted in order to match the K peak.

Image of FIG. 5.
FIG. 5.

as a function of the lattice constant for LDA, GGA, , and ( and ). The symbols are our calculated value while the solid lines represent the best power-law fit.

Image of FIG. 6.
FIG. 6.

(Color online) Calculated band structure for the type II antiferromagnetic MnO obtained from (a) LDA, (b) , and (c) . The valence band top is aligned at (horizontal line).

Image of FIG. 7.
FIG. 7.

(Color online) Calculated band structure for the type II antiferromagnetic NiO obtained from (a) LDA, (b) , and (c) . The valence band top is aligned at (horizontal line).

Image of FIG. 8.
FIG. 8.

Calculated orbital-resolved DOS for type II antiferromagnetic NiO obtained with (a) LDA, (b) , and (c) . The valence band top is aligned at .

Tables

Generic image for table
Table I.

Calculated values (in meV) for the three different H–He chains shown in Fig. 5. The CASPT2 values are from Ref. 12, while the SIC-B3LYP are from Ref. 5. The last two rows correspond to values obtained from the LDA energy calculated at the ASIC density.

Generic image for table
Table II.

Calculated parameters (in meV) and the Mülliken magnetic moment for Ni in . The experimental values for and are and , respectively, while the values in parentheses are those from Ref. 9. In the table we report values evaluated at the theoretical ( and ) and experimental ( and ) lattice constant. and are obtained from the LDA energies evaluated at the ASIC density.

Generic image for table
Table III.

Calculated and in meV for MnO and NiO. is the magnetic moment of the shell calculated from the type II antiferromagnetic phase. Values in parentheses are for evaluated from the ferromagnetic ground state. and are obtained from the LDA energies evaluated at the ASIC density.

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/content/aip/journal/jcp/127/3/10.1063/1.2751165
2007-07-20
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exchange parameters from approximate self-interaction correction scheme
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/3/10.1063/1.2751165
10.1063/1.2751165
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