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Atomic orbitals and photoelectron intensity angular distribution patterns of MoS_2 valence band

机译：MoS_2价带的原子轨道和光电子强度角分布图

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The ratio of atomic orbitals contributing to the valence band can be determined from the photoelectron intensity angular distribution (PIAD) by using linearly polarized light and display-type spherical mirror analyzer. The experiment was done for M0S2 using a linearly polarized light at the photon energy of 45 eV perpendicularly incident to the sample surface. Atomic orbitals contributing to the bands near the Fermi level were investigated. The PIAD patterns around the Γ point showed splitting of intensity. The intensity at the top and bottom K points was strong, while the intensity was weak at the left and right side K points. The PIAD patterns from various kinds of atomic orbitals were calculated. By comparing the experimental PIAD patterns to the simulated ones, we concluded that at the Γ point Mo 4d_(z2) and S 3p_z atomic orbitals are the main components and at the K points the Mo 4d_(xy) atomic orbital is dominant. The atomic orbital Mo 4d_(x2-y2) also gives contribution to the PIAD pattern. These results were in good agreement with the coefficients of the atomic orbitals derived using ab initio band calculation.
机译：可以通过使用线性偏振光和显示型球面镜分析仪根据光电子强度角分布（PIAD）确定有助于价带的原子轨道比。使用垂直入射到样品表面的45 eV光子能量的线偏振光对M0S2进行了实验。研究了费米能级附近能带的原子轨道。 Γ点附近的PIAD模式显示强度分裂。顶部和底部K点的强度较强，而左侧和右侧K点的强度较弱。计算了来自各种原子轨道的PIAD模式。通过将实验的PIAD模式与模拟的PIAD模式进行比较，我们得出结论，在Γ点上Mo 4d_（z2）和S 3p_z原子轨道是主要成分，在K点上Mo 4d_（xy）原子轨道占主导地位。原子轨道Mo 4d_（x2-y2）也有助于PIAD模式。这些结果与使用从头算带计算得出的原子轨道的系数非常吻合。

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