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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electron Localization Function and Compton Profiles of Cu2O
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Electron Localization Function and Compton Profiles of Cu2O

机译：Cu 2 o的电子定位函数和康普顿轮廓

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摘要

The nature of bonding in the cubic cuprous oxide is studied by means of the theoretical tools, namely, the electron localization function and Compton profiles. The isotropic Compton profiles together with the anisotropies in the directional Compton profiles are presented. Taking free-atom Compton profiles, the charge-transfer model is also applied. The first-principles calculations based on the GGA are performed, and the self-interaction correction is incorporated, adopting the GGA+U approach. Both types of calculations are performed deploying the linearized augmented plane-wave (LAPW) method. The effect of self-interaction correction on the electron localization function, Compton profiles, and anisotropies is discussed. The electron localization function reveals ionic behavior in the (110) plane and covalent nature in the Cu–O bond intersecting plane. The GGA+U exhibits more covalent nature. The two LAPW calculations of the Compton profiles show better agreement with the available experimental data than the free-atom profiles. Among all of the calculations undertaken, the GGA+U shows the best agreement with the experiment. The GGA+U calculation shows more anisotropic behavior in directional Compton profiles.
机译：通过理论工具研究了立方Cu形氧化物中的键合的性质，即电子定位函数和康普顿型材。提出了各向同性康普顿谱与定向康普顿档案中的各向同性。采用自由原子康普顿配置文件，还应用了电荷转移模型。基于GGA的第一原理计算，并结合了自交换校正，采用GGA + U方法。执行两种类型的计算，用于部署线性化增强平面波（LAPW）方法。讨论了自相互作用校正对电子定位函数，康普顿轮廓和各向异性的影响。电子定位函数揭示（110）平面中的离子行为和Cu-O键交叉平面中的共价性质。 GGA + U表现出更多的共价性质。康普顿配置文件的两个LAPW计算显示与可用的实验数据比自由原子配置文件更好。在进行的所有计算中，GGA + U显示了实验的最佳协议。 GGA + U计算在定向康普顿配置文件中显示了更多的各向异性行为。

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