Electronic structure of a Mn-12 molecular magnet: Theory and experiment

TitleElectronic structure of a Mn-12 molecular magnet: Theory and experiment
Publication TypeJournal Article
Year of Publication2007
AuthorsBoukhvalov DW, Al-Saqer M, Kurmaev EZ, Moewes A, Galakhov VR, Finkelstein LD, Chiuzbaian S, Neumann M, Dobrovitski VV, Katsnelson MI, Lichtenstein AI, Harmon BN, Endo K, North JM, Dalal NS
Journal TitlePhysical Review B
Volume75
Pages014419
Date PublishedJan
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberISI:000243894600083
KeywordsBAND-STRUCTURE, CORRELATED SYSTEMS, DENSITY-FUNCTIONAL CALCULATION, EMISSION, FE-8, HIGH-SPIN MOLECULES, magnetization, NANOMAGNETS, RAY PHOTOEMISSION SPECTRA, TRANSITION-METAL OXIDES
Abstract

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 [Mn12O12(CH3COO)(16)(H2O)(4)]center dot 2CH(3)COOH center dot 4H(2)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 Mn-12 spin Hamiltonian. The calculated exchanges gave the correct ground state with the total spin S = 10.

DOI10.1103/PhysRevB.75.014419
Alternate JournalPhys. Rev. B