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

Journal Article · Sun Sep 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4896148· OSTI ID:22308222

Liu, Jia; Whangbo, Myung-Hwan ^[1]; Koo, Hyun-Joo ^[2]; Xiang, Hongjun ^[3]; Kremer, Reinhard K. ^[4]

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1. Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695 (United States)
2. Department of Chemistry and Research Institute for Basic Sciences, Kyung Hee University, Seoul 130-701 (Korea, Republic of)
3. Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433 (China)
4. Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)

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 Cu{sup 2+} ions in CuCl{sub 2}·2H{sub 2}O, LiCuVO{sub 4}, CuCl{sub 2}, and CuBr{sub 2} 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 Cu{sup 2+} ions of Bi{sub 2}CuO{sub 4} and Li{sub 2}CuO{sub 2}. 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.

• OSTI ID: 22308222
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 12; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANISOTROPY
COPPER BROMIDES
COPPER CHLORIDES
COPPER IONS
CRYSTAL FIELD
CUPRATES
DENSITY FUNCTIONAL METHOD
INTERACTIONS
LITHIUM COMPOUNDS
L-S COUPLING
MAGNETIC DIPOLES
PERTURBATION THEORY
SPIN
SPIN EXCHANGE
SPIN ORIENTATION
TRANSITION ELEMENTS