Schematic representation of the constraint vectors employed for the local rotations of the spin density.
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.
Same as Fig. 2 for B3LYP.
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.
Magnetic exchange couplings (in meV) calculated from energy derivatives and from energy differences for the H–He–H system.
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).
Article metrics loading...
Full text loading...