Electron-correlation in Compton Profiles of Alkaline- and 3d Transition metals.

在[100]，[110]和[111]方向的康普顿分布中，研究了自作用校正(SIC)对局域密度近似(LDA)的影响。计算采用全势线性化缀加平面波(FLAPW)方法。将计算结果与实验结果进行了比较。在金刚石和铜的情况下，碳化硅大大改善了LDA计算值与实验值之间的偏差。用基于LDA的常规能带理论和所谓的GW近似(GWA)连接带理论研究了锂和钠的动量分布和康普顿分布。在GWA中，使用了由FLAPW产生的基组：本征能和本征态。在钠的情况下，基于相互作用电子气模型的理论分布很好地再现了测量的康普顿分布。然而，对于锂，已经表明各向异性电子相关效应在重现测量轮廓中是重要的。

Self-interaction correction (SIC) effect to the local-density approximation (LDA) has been examined in the [100], [110] and [111] directional Compton profiles of Si, daiamond and Cu. The calculations have been performed by the full-potential linearized augmented plane wave (FLAPW) method. The results have been compared with experimental results. The discrepancies between the LDA calculations and experiments have been much improved by the SIC in the case of diamond and Cu. But, in the case of Si, the improvement is little observed.The momentum distributions and Compton profiles of lithium and sodium have been studied with the conventional band theory based on the LDA and the so-called GW approximation (GWA) connected band theory. In the GWA,the basis sets : eigenenergies and eigenstates generated by the FLAPW are used. In the case of sodium, the measured Compton profiles are well reproduced by the theoretical profiles based on an interacting electron gas model. However, as for lithium, it has been shown that anisotropic electron-correlation effects are important in reproducing the measured profiles.