硫化锰电子结构的软X射线共振非弹性散射研究

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O_h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. 关键词： 软X射线共振非弹性散射 软X射线吸收谱 d-d跃迁 电荷转移

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

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 O_h 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.