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Title: First-principles modeling of magnetic excitations in Mn12
Authors: Mazurenko, V. V.
Kvashnin, Y. O.
Jin, F.
De Raedt, H. A.
Lichtenstein, A. I.
Katsnelson, M. I.
Issue Date: 2014
Publisher: American Physical Society
Citation: First-principles modeling of magnetic excitations in Mn12 / V. V. Mazurenko, Y. O. Kvashnin, F. Jin, et al. — DOI 10.1103/PhysRevB.89.214422 // Physical Review B - Condensed Matter and Materials Physics. — 2014. — Vol. 89. — Iss. 21. — 214422.
Abstract: 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. © 2014 American Physical Society.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84903524860
PURE ID: 428508
ISSN: 10980121
DOI: 10.1103/PhysRevB.89.214422
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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