Nature of magnetism in Ca 3Co 2O 6
We find using local spin density approximation+Hubbard U band structure calculations that the novel one-dimensional cobaltate Ca3Co2O6 is not a ferromagnetic half-metal but a Mott insulator. Both the octahedral and the trigonal Co ions are formally trivalent, with the octahedral being in the low-spi...
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| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
27 October 2005
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| In: |
Physical review letters
Year: 2005, Jahrgang: 95, Heft: 18, Pages: 186401 |
| ISSN: | 1079-7114 |
| DOI: | 10.1103/PhysRevLett.95.186401 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1103/PhysRevLett.95.186401 Verlag, Volltext: https://link.aps.org/doi/10.1103/PhysRevLett.95.186401 
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| Verfasserangaben: | Hua Wu, M.W. Haverkort, Z. Hu, D.I. Khomskii, and L.H. Tjeng |
MARC
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| 245 | 1 | 0 | |a Nature of magnetism in Ca 3Co 2O 6 |c Hua Wu, M.W. Haverkort, Z. Hu, D.I. Khomskii, and L.H. Tjeng |
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| 520 | |a We find using local spin density approximation+Hubbard U band structure calculations that the novel one-dimensional cobaltate Ca3Co2O6 is not a ferromagnetic half-metal but a Mott insulator. Both the octahedral and the trigonal Co ions are formally trivalent, with the octahedral being in the low-spin and the trigonal in the high-spin state. The inclusion of the spin-orbit coupling leads to the occupation of the minority-spin d2 orbital for the unusually coordinated trigonal Co, producing a giant orbital moment (1.57μB). It also results in an anomalously large magnetocrystalline anisotropy (of order 70 meV), elucidating why the magnetism is highly Ising-like. The role of the oxygen holes, carrying an induced magnetic moment of 0.13μB per oxygen, for the exchange interactions is discussed. | ||
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