在模型系统Sr $_3$ CuIrO $_6$中八面体配位铱酸盐强自旋轨道耦合极限的有效性检验
Testing the validity of the strong spin-orbit-coupling limit for octahedrally coordinated iridates in a model system Sr$_3$CuIrO$_6$
摘要：
利用共振非弹性X射线散射（RIXS）和理论计算相结合的方法，研究了Sr $_3$ CuIrO $_6$的电子结构.在Ir L $_3$边缘的RIXS光谱揭示了一个Ir $t_{2g}$流形，它被分成三个层次，与强自旋轨道耦合极限的预期相反。有效的哈密顿量和$ab inito$量子化学计算发现一个惊人的大非立方晶体场分裂的自旋轨道耦合，这导致在一个强混合的$j_{\mathsf{eff}}=1/2$和$j_{\mathsf{eff}}=3/2$状态和修改的各向同性波函数的基础上，许多理论模型。
英文摘要：
The electronic structure of Sr$_3$CuIrO$_6$, a model system for the 5d Ir ion in an octahedral environment, is studied through a combination of resonant inelastic x-ray scattering (RIXS) and theoretical calculations. RIXS spectra at the Ir L$_3$-edge reveal an Ir $t_{2g}$ manifold that is split into three levels, in contrast to the expectations of the strong spin-orbit-coupling limit. Effective Hamiltonian and $ab inito$ quantum chemistry calculations find a strikingly large non-cubic crystal field splitting comparable to the spin-orbit coupling, which results in a strong mixing of the $j_{\mathsf{eff}}=1/2$ and $j_{\mathsf{eff}}=3/2$ states and modifies the isotropic wavefunctions on which many theoretical models are based.
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