First-principles modeling of magnetic excitations in Mn12

被引：37

作者：

Mazurenko, V. V. ^{[1
]}

Kvashnin, Y. O. ^{[2
,3
]}

Jin, Fengping ^{[4
]}

De Raedt, H. A. ^{[5
]}

Lichtenstein, A. I. ^{[6
]}

Katsnelson, M. I. ^{[1
,7
]}

机构：

[1] Ural Fed Univ, Dept Appl Math & Theoret Phys, Ekaterinburg 620002, Russia

[2] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[3] Uppsala Univ, Div Mat Theory, Dept Phys & Astron, SE-75120 Uppsala, Sweden

[4] Forschungszentrum Julich, Julich Supercomp Ctr, Inst Adv Simulat, D-52425 Julich, Germany

[5] Univ Groningen, Zernike Inst Adv Mat, Groningen, Netherlands

[6] Univ Hamburg, Inst Theoret Phys, D-20355 Hamburg, Germany

[7] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

来源：

PHYSICAL REVIEW B | 2014年 / 89卷 / 21期

基金：

欧洲研究理事会;

关键词：

AUGMENTED-WAVE METHOD; MAGNETOCRYSTALLINE ANISOTROPY; EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; MOLECULES; SPECTRA; ALLOYS;

D O I：

10.1103/PhysRevB.89.214422

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn-12. First, the intramolecular magnetic properties have been studied by means of first-principles density functional based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA + U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing one to work with as large a Hilbert space dimension as 108 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.

引用

页数：8

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