Fourth-order magnetic anisotropy and tunnel splittings in Mn12 from spin-orbit-vibron interactions -: art. no. 097202

被引：34

作者：

Pederson, MR

Bernstein, N

Kortus, J

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

[2] MPI Festkoperforsch, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.89.097202

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

From density-functional-theory based methods, we calculate the vibrational spectrum of the Mn12O12(COOH)(16)(H2O)(4) molecular magnet. Calculated infrared intensities are in accord with experimental studies. There have been no ab initio attempts at determining which interactions account for the fourth-order anisotropy. We show that vibrationally induced distortions of the molecule contribute to the fourth-order anisotropy Hamiltonian and that the magnitude and sign of the effect (-6.2 K) is in good agreement with all experiments. Vibrationally induced tunnel splittings in isotopically pure and natural samples are predicted.

引用

收藏

页码：972021 / 972024

页数：4

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