Electron correlation effect in the momentum density of copper metal.
Electron correlation effect in the momentum density of copper metal.
复制标题
铜金属动量密度中的电子关联效应。
DOI：
10.1103/physrevb.31.681
复制
发表时间：
1985
期刊：
影响因子：
--
通讯作者：
Schneider
中科院分区：
文献类型：
--
作者：
Bauer;Schneider
通过数学{-伽马}射线散射实验，以较高的统计精度测量了结晶铜<110>方向的总康普顿分布。特别注意了样品中多光子散射的校正和入射{伽马}辐射的轻微光谱污染。结合早期对康普顿分布各向异性的测量和现有的能带结构计算对结果进行了讨论。电子关联对康普顿分布和动量密度的影响明显大于均匀电子气。在局域密度近似下计算了Hohenberg-Kohn-Sham密度泛函理论所需的关联修正泛函，改进了密度泛函能带结构计算与实验的一致性。与非相互作用电子模型相比，剩余的差异可以用倒易空间中动量密度的重新分布来表征。这种非局域关联效应的出现是动量密度所特有的，与铜的单电子理论和其他实验结果之间的一般良好一致性并不矛盾。初步讨论了该效应的可能来源。
The total Compton profile for the 〈110〉 direction of crystalline copper has been measured with high statistical accuracy by a \ensuremath{\gamma}-ray scattering experiment. Special attention was paid to the correction of multiple photon scattering in the sample and the slight spectral contamination of the incident \ensuremath{\gamma} radiation. The results are discussed in conjunction with earlier measurements of the Compton profile anisotropies and existing band-structure calculations. The effect of the electron correlation on the Compton profile and the momentum density is found to be significantly larger than in the homogeneous electron gas. A correlation correction functional required by the Hohenberg-Kohn-Sham density-functional theory is calculated in the local density approximation and is shown to improve the agreement between density-functional band-structure calculations and experiment. The remaining discrepancies can be characterized by a redistribution of momentum density in reciprocal space as compared to the model of noninteracting electrons. The appearance of this nonlocal correlation effect is specific for the momentum density and does not contradict the generally good agreement between one-electron theory and other experimental results for copper. Possible origins of the effect are discussed tentatively.