1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application
Rent:
Rent this article for
USD
10.1063/1.4802776
/content/aip/journal/jcp/138/17/10.1063/1.4802776
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802776

Figures

Image of FIG. 1.
FIG. 1.

(Left) Molecular scheme of [FeOCl], where Cl, O, and Fe atoms are colored green, red, and metallic gray, respectively. (Right) Löwdin spin populations for the zeroth-order z-component , first-order x-component , and the first-order rotation defined as . These results were obtained using LDA.

Image of FIG. 2.
FIG. 2.

Schematic representation of blackbox approach to calculating couplings in polynuclear TM complexes, for the hypothetical case of a pentanuclear system. Here (a) indicates that the off-diagonal elements of the constraint Hessian grant directly the “off-terms” of the couplings, while (b) indicates that the remaining − 1 couplings are obtained by summing the respective columns of derivatives,

Image of FIG. 3.
FIG. 3.

(a) Molecular scheme for the H–He “snowflake” model system, with H–He distance of 1.5 Å. By symmetry there are two unique magnetic coupling, and . (b) Zeroth-order spin-density. (c) First-order spin-density from a torque perturbation between H-1 and H-2. (d) First-order spin-density from a torque perturbation between H-1 and H-3. All spin-densities visualized here were obtained with LDA.

Image of FIG. 4.
FIG. 4.

(Left) Molecular structure of the biomimetic trinuclear Mn complex. (Right-Top) perturbation Hessian, in units of Hartrees. (Right-Bottom) Constraint Hessian, in units of cm. These results were obtained using LDA+15%HFX.

Image of FIG. 5.
FIG. 5.

(Left) Molecular structure of the ferromagnetic trinuclear Mn complex. (Right-Top) Perturbation Hessian, in units of Hartrees. (Right-Bottom) Constraint Hessian, in units of cm. These results were obtained using LDA+15%HFX.

Image of FIG. 6.
FIG. 6.

(Left) Molecular structure of the tetranuclear Fe “ferric-star” complex. (Right-Top) Perturbation Hessian, in units of Hartrees. (Right-Bottom) Constraint Hessian, in units of cm. These results were obtained using LDA+15%HFX.

Tables

Generic image for table
Table I.

Comparison of magnetic coupling parameters calculated by spin-projected energy-differences ( ), and as calculated by our noncollinear coupled-perturbed method utilizing derivatives with respect to spin rotations ( and ). All couplings are in cm.

Generic image for table
Table II.

Comparison of magnetic coupling parameters calculated by energy differences ( ), and as calculated by our noncollinear coupled-perturbed method utilizing derivatives with respect to spin rotations ( ), for the Hydrogen-Helium “snowflake” system (shown in Figure 3 ). All couplings are in cm.

Generic image for table
Table III.

Comparison of magnetic coupling parameters calculated by energy differences ( ), and as calculated by our noncollinear coupled-perturbed method utilizing derivatives with respect to spin rotations ( ), for the biomimetic trinuclear Mn complex (shown in Figure 4 ). All couplings are in cm.

Generic image for table
Table IV.

Comparison of magnetic coupling parameters calculated by energy differences ( ), and as calculated by our noncollinear coupled-perturbed method utilizing derivatives with respect to spin rotations ( ), for the ferromagnetic trinuclear Mn complex (shown in Figure 5 ). All couplings are in cm.

Generic image for table
Table V.

Comparison of magnetic coupling parameters calculated by energy differences ( ), and as calculated by our noncollinear coupled-perturbed method utilizing derivatives with respect to spin rotations ( ), for the tetranuclear Fe “ferric-star” complex (shown in Figure 6 ). All couplings are in cm.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/17/10.1063/1.4802776
2013-05-07
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802776
10.1063/1.4802776
SEARCH_EXPAND_ITEM