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Electronic structure and magnetic anisotropy for nickel-based molecular magnets

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3 Author(s)
Park, Kyungwha ; Center for Computational Materials Science, Code 6390, Naval Research Laboratory, Washington DC 20375 and Department of Physics, Georgetown University, Washington DC 200057 ; Yang, En-Che ; Hendrickson, David N.

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Recent magnetic measurements on molecular magnets [Ni(hmp)(ROH)Cl]4, where RCH3, CH2CH3, or (CH2)2C(CH3)3, and hmp is the monoanion of 2-hydroxymethylpyridine, revealed a strong exchange bias prior to the external magnetic-field reversal as well as anomalies in electron paramagnetic-resonance peaks at low temperatures. To understand the exchange bias and observed anomalies, we calculate the electronic structure and magnetic properties for the Ni4 molecules with the three different ligands, employing density-functional theory. Considering the optimized structure with possible collinear spin configurations, we find that the lowest-energy state has a total spin of S=0. The magnetic anisotropy barrier to reverse the magnetic moments of all four Ni ions simultaneously is calculated to be 4–6 K.

Published in:

Journal of Applied Physics  (Volume:97 ,  Issue: 10 )

Date of Publication:

May 2005

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