Nature of magnetism in Ca$_3$Co$_2$O$_6$

Details Nature of magnetism in Ca$_3$Co$_2$O$_6$ Nature of magnetism in Ca$_3$Co$_2$O$_6$

2005-04-19

arxiv.org/abs/cond-mat/0504490v2

Phys. Rev. Lett. 95, 186401 (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 4 figures, and 1 table

Scientific paper

10.1103/PhysRevLett.95.186401

We find using LSDA+U band structure calculations that the novel one-dimensional cobaltate Ca$_3$Co$_2$O$_6$ 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.

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