Abstract In this paper, we present Compton profiles (CPs) of sesquioxides Er2O3 and Yb2O3 using 662 keV gamma-rays emitted by 20 Ci 137Cs source. To validate experimental momentum densities, theoretical CPs, energy bands, density of states (DOS), Mulliken's population of the both sesquioxides have been computed using linear combination of atomic orbitals (LCAO) method with pure and hybrid density functional theory (DFT). Present CP measurements confirm the applicability of hybrid (HF+DFT) approximation, namely WC1LYP, for predicting electron momentum densities and thereby electronic properties of such rare earth oxides. Energy bands and DOS unambiguously show insulating nature of the both compounds and the band gap values are found to be in tune with the available data. Further, the nature of bonding in Er2O3 and Yb2O3 is explained interms of the Mulliken's population and equally normalized CPs. Sharpness in Compton lines is also discussed in terms of localization of valence 5d states.

中文翻译：

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稀土倍半氧化物 Er2O3 和 Yb2O3 的高能 γ 射线康普顿光谱和电子响应

摘要 在本文中，我们使用 20 Ci 137Cs 源发射的 662 keV 伽马射线，展示了倍半氧化物 Er2O3 和 Yb2O3 的康普顿剖面 (CP)。为了验证实验动量密度、理论 CP、能带、态密度 (DOS)，使用原子轨道线性组合 (LCAO) 方法与纯和混合密度泛函理论 (DFT) 计算了两种倍半氧化物的马利肯布居。目前的 CP 测量证实了混合 (HF + DFT) 近似值，即 WC1LYP，用于预测电子动量密度，从而预测此类稀土氧化物的电子特性的适用性。能带和 DOS 明确显示两种化合物的绝缘性质，并且发现带隙值与可用数据一致。更多，Er2O3 和 Yb2O3 中键合的性质可以用马利肯布居和同样归一化的 CP 来解释。康普顿线的锐度也在价 5d 态的定位方面进行了讨论。