This title appears in the Scientific Report :
2014
Please use the identifier:
http://hdl.handle.net/2128/7837 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.89.214422 in citations.
First-principles modeling of magnetic excitations in Mn$_{12}$
First-principles modeling of magnetic excitations in Mn$_{12}$
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. 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 th...
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Personal Name(s): | Mazurenko, V. V. (Corresponding Author) |
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Kvashnin, Y. O. / Jin, Fengping / De Raedt, H. A. / Lichtenstein, A. I. / Katsnelson, M. I. | |
Contributing Institute: |
Jülich Supercomputing Center; JSC |
Published in: | Physical Review B Physical review / B, 89 89 (2014 2014) 21 21, S. 214422 214422 |
Imprint: |
College Park, Md.
APS
2014
|
DOI: |
10.1103/PhysRevB.89.214422 |
Document Type: |
Journal Article |
Research Program: |
Computational Science and Mathematical Methods |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.89.214422 in citations.
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. 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. |