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Superexchange interaction in K2NiF4: an ab initio Hartree-Fock study
| Content Provider | Scilit |
|---|---|
| Author | Dovesi, R. Ricart, Josep M. Saunders, V. R. Orlando, R. |
| Copyright Year | 1995 |
| Description | Journal: Journal of Physics: Condensed Matter The ground-state electronic structures of the ferromagnetic and antiferromagnetic phases of $K_{2}NiF_{4}$ have been investigated using the ab initio periodic Hartree-Fock approach. The system is a wide-gap insulator. The antiferromagnetic phase is more stable than the ferromagnetic phase by 0.0216 eV per Ni pair, which is almost exactly two thirds of that found in $KNiF_{3}$, in agreement with the hypothesis of additivity of the superexchange interaction with respect to the number of Ni-Ni neighbours. $K_{2}NiF_{4}$ turns out to be a two-dimensional antiferromagnet, the calculated interlayer superexchange interaction being at least three orders of magnitude smaller than that within the layers; the latter is shown to obey a $d^{-12}$ (d is the shortest Ni-Ni distance) power law as suggested in the literature, and as verified in a previous study on $KNiF_{3}$. The two apical F ions of the $NiF_{6}$ octahedra not involved in the Ni-F-Ni superexchange path play an important role in determining the ferro magnetic-antiferromagnetic energy difference, which on the other hand is insensitive to large geometrical modifications that leave the octahedra unaltered. Charge- and spin-density maps are used to illustrate the electronic structure of the system and the superexchange mechanism. |
| Related Links | http://iopscience.iop.org/article/10.1088/0953-8984/7/41/009/pdf |
| Ending Page | 8007 |
| Page Count | 11 |
| Starting Page | 7997 |
| ISSN | 09538984 |
| e-ISSN | 1361648X |
| DOI | 10.1088/0953-8984/7/41/009 |
| Journal | Journal of Physics: Condensed Matter |
| Issue Number | 41 |
| Volume Number | 7 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 1995-10-09 |
| Access Restriction | Open |
| Subject Keyword | Journal: Journal of Physics: Condensed Matter Condensed Matter Physics Power Law Electronic Structure Ground State Hartree Fock |
| Content Type | Text |
| Resource Type | Article |
| Subject | Condensed Matter Physics Materials Science |
