Density functional studies of single molecule magnets

被引：81

作者：

Kortus, J

Pederson, MR

Baruah, T

Bernstein, N

Hellberg, CS

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

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

[3] Georgetown Univ, Dept Phys, Washington, DC 20057 USA

来源：

POLYHEDRON | 2003年 / 22卷 / 14-17期

关键词：

nanomagnets; single-molecule magnets; magnetic anisotropy; density-functional calculations; spin-orbit coupling;

D O I：

10.1016/S0277-5387(03)00160-8

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A method for the calculation of the second-order anisotropy parameters of single molecular magnets from the single particle orbitals is reviewed. We combine this method with density functional calculations to predict the magnetic anisotropy parameters of several single molecule magnets: Mn-12-acetate, Mn-10, CO4, Fe-4, Cr, and V-15. Comparison with available experimental data shows that it is possible to predict these values quite accurately from density functional wavefunctions. (C) 2003 Elsevier Science Ltd. All rights reserved.

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页码：1871 / 1876

页数：6

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