Stanford Institute for Materials and Energy Science, Menlo Park, California 94025, USA.
Phys Rev Lett. 2010 Oct 22;105(17):177401. doi: 10.1103/PhysRevLett.105.177401. Epub 2010 Oct 18.
The results of model calculations using exact diagonalization reveal the orbital character of states associated with different Raman loss peaks in Cu K-edge resonant inelastic x-ray scattering (RIXS) from La₂CuO₄. The model includes electronic orbitals necessary to highlight the nonlocal Zhang-Rice singlet, charge transfer, and d-d excitations, as well as states with apical oxygen 2p(z) character. The dispersion of these excitations is discussed with prospects for resonant final state wave-function mapping. A good agreement with experiments emphasizes the substantial multiorbital character of RIXS profiles in the energy transfer range 1-6 eV.
使用精确对角化的模型计算结果揭示了与 La₂CuO₄ 中 Cu K 边共振非弹性 X 射线散射（RIXS）中不同拉曼损耗峰相关的态的轨道特征。该模型包括突出非局域 Zhang-Rice 单重态、电荷转移和 d-d 激发以及具有顶点氧 2p(z)特征的态所需的电子轨道。讨论了这些激发的色散以及共振末态波函数映射的前景。与实验的良好一致性强调了 RIXS 谱在 1-6 eV 的能量转移范围内的多轨道特征。
