锰氧化物和氟化物中价态和自旋态的光谱指纹
Spectroscopic fingerprints of valence and spin states in manganese oxides and fluorides
摘要：
我们对各种锰氧化物和氟化物的软X射线吸收光谱进行了系统的研究。Mn的L-边和配体（O和F）的K-边，并相互比较。尽管不同体系的晶体结构和共价/离子性质不同，但Mn-L光谱通过光谱线形和能量位置一致而明显地指纹化Mn的价态和自旋态。在我们的高分辨率光谱中，清晰的O-和F-K前边缘特征使得能够定量定义具有不同Mn价态的分子轨道图。此外，O-1 s核电子的结合能差导致三价和四价锰氧化物的O-K前沿发生了小的位移，而二价和三价锰氧化物的O-K前沿发生了明显的位移，且位移的能量要大一个数量级，这归因于半填充3d体系的自旋交换稳定性.在离子氟化物体系中，这种位移大大增强。这为进一步研究复杂锰化合物提供了光谱基础。
英文摘要：
We performed a systematic study of soft X-ray absorption spectroscopy in various manganese oxides and fluorides. Both Mn L-edges and ligand (O and F) K-edges are presented and compared with each other. Despite the distinct crystal structure and covalent/ionic nature in different systems, the Mn-L spectra fingerprint the Mn valence and spin states through spectral lineshape and energy position consistently and evidently. The clear O- and F- K pre-edge features in our high resolution spectra enable a quantitative definition of the molecular orbital diagram with different Mn valence. In addition, while the binding energy difference of the O-1s core electrons leads to a small shift of the O-K leading edges between trivalent and quadrivalent manganese oxides, a significant edge shift, with an order of magnitude larger in energy, was found between divalent and trivalent compounds, which is attributed to the spin exchange stabilization of half- filled 3d system. This shift is much enhanced in the ionic fluoride system. This work provides the spectroscopic foundation for further studies of complicated Mn compounds.
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