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

Abstract

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.

5 pages, 4 figures, and 1 table

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