Electronic structure and magnetic anisotropy for nickel-based molecular magnets

被引：12

作者：

Park, KW

Yang, EC

Hendrickson, DN

机构：

[1] Georgetown Univ, Ctr Computat Mat Sci, Naval Res Lab, Washington, DC 20375 USA

[2] Georgetown Univ, Dept Phys, Washington, DC 20005 USA

[3] Univ Calif San Diego, Dept Chem, La Jolla, CA 92093 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2005年 / 97卷 / 10期

关键词：

D O I：

10.1063/1.1859972

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Recent magnetic measurements on molecular magnets [Ni(hmp)(ROH)Cl](4), where R=CH3, CH2CH3, or (CH2)(2)C(CH3)(3), and limp 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 Ni-4 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. (c) 2005 American Institute of Physics.

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页数：3

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