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Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for calculations
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10.1063/1.2943142
/content/aip/journal/jcp/129/1/10.1063/1.2943142
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/1/10.1063/1.2943142

Figures

Image of FIG. 1.
FIG. 1.

, , and for as a function of cluster size. The clusters exhibited AFM spin ordering. All calculations were performed using the Stuttgart basis set on chromium and a basis set on oxygen. Converged values of , , and are 3.3, 0.1, and , respectively.

Image of FIG. 2.
FIG. 2.

(a) and (b) clusters with one canonical UHF MO plotted at an isosurface value of . The iron atoms are larger than the oxygen atoms. Iron atoms with opposite spins are represented by different shadings. Solid lines indicate bonds within the cluster. Note that some of the oxygen atoms are not shown for a clearer view of the MOs. In (a), the under consideration is on the right. In (b), the iron under consideration is the one located at the center of the cube. The different shades of the MOs indicate opposite signs of the wavefunction. The LANL2DZ basis set was used for Fe, and the basis set was used for O.

Image of FIG. 3.
FIG. 3.

, , and for FeO as a function of cluster size. The clusters exhibited AFM spin ordering. All calculations were performed using the Stuttgart basis set on iron and a basis set on oxygen. Based on a comparison with the corresponding ferromagnetic systems, converged values of , , and are 3.9, 0.2, and , respectively.

Image of FIG. 4.
FIG. 4.

, , and for as a function of cluster size. The clusters exhibited AFM spin ordering. All calculations were performed using the Stuttgart basis set on iron and a basis set on oxygen. Converged values of , , and are 4.6, 0.3, and , respectively.

Tables

Generic image for table
Table I.

Values of , , and for , FeO, and with different basis sets on M ( or Fe) and different ordering of net spins.

Generic image for table
Table II.

Experimental and calculated properties of bulk , , and FeO. Calculations were performed using the converged ab initio values of .

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/content/aip/journal/jcp/129/1/10.1063/1.2943142
2008-07-02
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/1/10.1063/1.2943142
10.1063/1.2943142
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