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000154878 0247_ $$2doi$$a10.1103/PhysRevB.89.214422
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000154878 1001_ $$0P:(DE-HGF)0$$aMazurenko, V. V.$$b0$$eCorresponding Author
000154878 245__ $$aFirst-principles modeling of magnetic excitations in Mn$_{12}$
000154878 260__ $$aCollege Park, Md.$$bAPS$$c2014
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000154878 520__ $$aWe have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intramolecular magnetic properties have been studied by means of first-principles density functional based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA+U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing one to work with as large a Hilbert space dimension as 108 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.
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000154878 7001_ $$0P:(DE-HGF)0$$aKvashnin, Y. O.$$b1
000154878 7001_ $$0P:(DE-Juel1)144355$$aJin, Fengping$$b2$$ufzj
000154878 7001_ $$0P:(DE-HGF)0$$aDe Raedt, H. A.$$b3
000154878 7001_ $$0P:(DE-HGF)0$$aLichtenstein, A. I.$$b4
000154878 7001_ $$0P:(DE-HGF)0$$aKatsnelson, M. I.$$b5
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000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nmat2133
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nmat2374
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1107/S0567740880007893
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.65.184435
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.75.014419
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.6927
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.76.3830
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.80.612
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.6919
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0304-8853(02)00111-7
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.56.8819
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.1758
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.62.11556
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.57.1505
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.12.3060
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/9/4/002
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/0304-8853(87)90721-9
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.52.13419
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.39.865
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.79.144418
000154878 999C5 $$1G. H. Golub$$2Crossref$$oG. H. Golub Matrix Computations 1996$$tMatrix Computations$$y1996
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.67.174407
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.115.2
000154878 999C5 $$2Crossref$$oSolid State Physics 1963$$tSolid State Physics$$y1963
000154878 999C5 $$1B. Barbara$$2Crossref$$oB. Barbara Proceedings of the Seventh International Conference on Megagauss Magnetic Field Generation and Related Topics, Sarov, 1996 1997$$tProceedings of the Seventh International Conference on Megagauss Magnetic Field Generation and Related Topics, Sarov, 1996$$y1997
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.73.014418
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.71.184434
000154878 999C5 $$1F. E. Neumann$$2Crossref$$oF. E. Neumann Vorlesungen über die Theorie der Elastizität der festen Körper und des Lichtäthers 1885$$tVorlesungen über die Theorie der Elastizität der festen Körper und des Lichtäthers$$y1885
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.120.91
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nmat1804
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.86.054407
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.56.8192
000154878 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.108.187203