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

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.
Authors:
;  [1] ;  [2] ;  [3] ;  [4]
  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)
Publication Date:
OSTI Identifier:
22308222
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 12; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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