Electronic structure of a Mn 12 molecular magnet: Theory and experiment
Electronic structure of a Mn 12 molecular magnet: Theory and experiment
复制标题
DOI：
10.1103/physrevb.75.014419
复制
发表时间：
2007-01
影响因子：
3.7
通讯作者：
D. Boukhvalov;M. Al-Saqer;E. Kurmaev;A. Moewes;V. Galakhov;L. D. Finkelstein;S. Chiuzbăian;M. Neumann;V. Dobrovitski;M. Katsnelson;M. Katsnelson;A. Lichtenstein;A. Lichtenstein;B. Harmon;K. Endo;J. North;N. Dalal
中科院分区：
文献类型：
--
作者：
D. Boukhvalov;M. Al-Saqer;E. Kurmaev;A. Moewes;V. Galakhov;L. D. Finkelstein;S. Chiuzbăian;M. Neumann;V. Dobrovitski;M. Katsnelson;M. Katsnelson;A. Lichtenstein;A. Lichtenstein;B. Harmon;K. Endo;J. North;N. Dalal
我们利用位点选择性和元素特异性共振非弹性X射线散射（RIXS）研究了分子磁体[Mn12O12(CH3COO)(16)(H2O)(4)]center dot 2CH(3)COOH center dot 4H(2)O中的电子结构和电子相互作用效应，并将实验数据与局域自旋密度近似+U电子结构计算的结果进行了比较。 包括现场库仑相互作用。我们发现库仑斥力参数 U = 4 eV 的理论与实验非常吻合。特别是，从 RIXS 光谱中发现 1.8 eV 的 p-d 带分离，这与计算结果一致。类似地，XPS 光谱中峰的位置与计算的 p 和 d 态密度一致。利用电子结构计算的结果，我们确定了分子内交换参数，并将其用于 Mn-12 自旋哈密顿量的对角化。计算出的交换给出了正确的基态，总自旋 S = 10。
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.