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中国物理学会期刊

硫化锰电子结构的软X射线共振非弹性散射研究

CSTR: 32037.14.aps.56.2986

Electronic structure of MnS studied by resonant inelastic soft X-ray scattering

CSTR: 32037.14.aps.56.2986
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  • 利用软X射线共振非弹性散射谱(resonant inelastic soft X-ray scattering, RIXS)对3d过渡金属硫化物中的硫化锰(MnS)电子结构进行了研究.通过分析Mn2+的2p63d5→2p53d6→2p63d5二次光子过程,得到了共振非弹性散射谱中的两类非弹性峰,d-d电子跃迁和电荷转移(charge-transfer)跃迁.这两部分跃迁分别共振增强于L边附近及伴随峰附近.基于Hartree-Fock方法的多重态计算分别模拟了原子近似下和立方体Oh对称群下共振非弹性散射谱及吸收谱.计算得MnS实际晶体场10Dq值介于0.80eV—0.85eV之间.对MnS和MnO CT跃迁差异的讨论表明MnS较强的CT跃迁来源于其较窄的能隙宽度.

     

    The electronic structure of MnS was studied using resonant inelastic soft X-ray scattering (RIXS) from 2p63d5→2p53d6→2p63d5 channel. The d-d excitation and charge-transfer (CT) excitation were obtained which were resonant at excitation energies corresponding to L absorption edge and the satellites, respectively. RIXS and XAS spectra were simulated by Hartree-Fock method under atomic SO3 and cubic Oh symmetries. The crystal field 10Dq value was evaluated to 0.80eV—0.85eV. The stronger CT excitation of MnS than that of MnO originates from its narrower bandwidth.

     

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