Phys. Rev. B 52, 2381–2389 (1995)Electronic and magnetic structure of KNiF3 perovskiteSee Also: Erratum Received 9 November 1994; published in the issue dated 15 July 1995 The ground-state electronic structure of the ferromagnetic and antiferromagnetic phases of KNiF3 has been investigated using the ab initio periodic Hartree-Fock approach. The system is a wide-gap insulator. The antiferromagnetic phase is correctly predicted to be more stable than the ferromagnetic phase (0.031 eV per Ni pair at the experimental geometry). The energy difference between these phases is shown to obey a d-12 (d is the shortest Ni-Ni distance) power law, as suggested in the literature. The superexchange interaction turns out to be additive with respect to the number of Ni-Ni neighbors, as assumed in model spin Hamiltonians. Elastic properties, charge, and spin-density maps, and density of states plots are reported. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.52.2381
DOI:
10.1103/PhysRevB.52.2381
PACS:
75.30.Et, 75.50.Ee, 71.10.+x, 62.20.Dc
See AlsoErratum: Erratum: Electronic and magnetic structure of KNiF3 perovskite [Phys. Rev. B 52, 2381 (1995)], Phys. Rev. B 55, 15942 (1997). |
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