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Journal Article

Nature of Magnetism in Ca3Co2O6

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Wu, H., Haverkort, M. W., Hu, Z., Khomskii, D. I., & Tjeng, L. H. (2005). Nature of Magnetism in Ca3Co2O6. Physical Review Letters, 95(18): 186401, pp. 1-4. doi:10.1103/PhysRevLett.95.186401.

Cite as: http://hdl.handle.net/11858/00-001M-0000-0019-17F0-F
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 d(2) orbital for the unusually coordinated trigonal Co, producing a giant orbital moment (1.57 mu(B)). 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 0.13 mu(B) per oxygen, for the exchange interactions is discussed.