Most spin-1/2 transition-metal ions do have single ion anisotropy

Abstract

The cause for the preferred spin orientation in magnetic systems containing spin-1/2 transition-metal ions was explored by studying the origin of the easy-plane anisotropy of the spin-1/2 Cu2+ ions in CuCl2.2H2O, LiCuVO4, CuCl2 and CuBr2 on the basis of density functional theory and magnetic dipole-dipole energy calculations as well as a perturbation theory treatment of the spin-orbit coupling. We find that the spin orientation observed for these spin-1/2 ions is not caused by their anisotropic spin exchange interactions, nor by their magnetic dipole-dipole interactions, but by the spin-orbit coupling associated with their crystal-field split d-states. Our study also predicts in-plane anisotropy for the Cu2+ ions of Bi2CuO4 and Li2CuO2. The results of our investigations dispel the mistaken belief that magnetic systems with spin-1/2 ions have no magnetic anisotropy induced by spin-orbit coupling.

30 pages, 5 figures; J. Chem. Phys., in press; Typos corrected

References in corpus (5)

• Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3
• Origin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation
• Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6
• CuBr2-A New Multiferroic Material with High Critical Temperature
• On the absence of a spiral magnetic order in Li2CuO2 with one-dimensional CuO2 ribbon chains

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