First-principles modeling of magnetic excitations in Mn-12 | |
Article | |
关键词: AUGMENTED-WAVE METHOD; MAGNETOCRYSTALLINE ANISOTROPY; EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; MOLECULES; SPECTRA; ALLOYS; | |
DOI : 10.1103/PhysRevB.89.214422 | |
来源: SCIE |
【 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.
【 授权许可】
Free