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Magnetic exchange couplings from noncollinear spin density functional perturbation theory
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10.1063/1.3013602
/content/aip/journal/jcp/129/19/10.1063/1.3013602
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3013602

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of the constraint vectors employed for the local rotations of the spin density.

Image of FIG. 2.
FIG. 2.

LSDA energy change as a function of the angle between the local magnetic moments obtained from a constraint noncollinear spin density functional calculation in the oxovanadium complex (Fig. 4). The solid line shows the (ideal) cosine function connecting the AF and FM extrema.

Image of FIG. 3.
FIG. 3.

Same as Fig. 2 for B3LYP.

Image of FIG. 4.
FIG. 4.

Spin density isosurface of the HS (a) and LS (b) states of the oxovanadium complex. Dark gray (red) corresponds to and light gray (blue) to . The isosurface represents a spin density of . Magnetic centers and chosen for the calculations are also indicated.

Tables

Generic image for table
Table I.

Magnetic exchange couplings (in meV) calculated from energy derivatives and from energy differences for the H–He–H system.

Generic image for table
Table II.

Magnetic exchange couplings (in meV) calculated from energy derivatives and from energy differences for the vanadium bimetallic complex. The corresponding experimental value is (taken from Ref. 45).

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/content/aip/journal/jcp/129/19/10.1063/1.3013602
2008-11-19
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Magnetic exchange couplings from noncollinear spin density functional perturbation theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3013602
10.1063/1.3013602
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