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Electronic structure of a Mn12 molecular magnet: Theory and experiment 遠藤, 一央 Boukhvalov, D.W. Al-Saqer, M. Kurmaev, E.Z. Moewes, A. Galakhov, V.R. Finkelstein, L.D. Chiuzbaian, S. Neumann, M. Dobrovitski, V.V. Katsnelson, M.I. Lichtenstein, A.I. Harmon, B.N. 20293334 Endo, Kazunaka North, J.M. Dalal, N.S. We used site-selective and element-specific resonant inelastic x-ray scattering (RIXS) to study the electronic structure and the electron interaction effects in the molecular magnet [Mn12 O12 (C H3 COO)16 (H2 O)4] 2C H3 COOH 4 H2 O, and compared the experimental data with the results of local spin density approximation +U electron structure calculations which include the on-site Coulomb interactions. We found a good agreement between theory and experiment for the Coulomb repulsion parameter U=4 eV. In particular, the p-d band separation of 1.8 eV has been found from the RIXS spectra, which is in accordance with the calculations. Similarly, the positions of the peaks in the XPS spectra agree with the calculated densities of p and d states. Using the results of the electronic structure calculations, we determined the intramolecular exchange parameters, and used them for diagonalization of the Mn12 spin Hamiltonian. The calculated exchanges gave the correct ground state with the total spin S=10. © 2007 The American Physical Society. 金沢大学ナノマテリアル研究所 / 金沢大学理工研究域数物科学系 / 金沢大学大学院自然科学研究科物質情報解析 American Physical Society 2007-01-01 2017-10-03 eng journal article VoR https://doi.org/10.24517/00010316 http://hdl.handle.net/2297/12668 https://kanazawa-u.repo.nii.ac.jp/records/10329 10.24517/00010316 10.1103/PhysRevB.75.014419 http://dx.doi.org/10.1103/PhysRevB.75.014419 AA11187113 1098-0121 Physical Review B - Condensed Matter and Materials Physics 75 1 14419 https://kanazawa-u.repo.nii.ac.jp/record/10329/files/SC-PR-ENDO-K-014419.pdf application/pdf 180.5 kB 2017-10-03