Effects of Self-Interaction Correction on Compton Profiles of Diamond and Silicon

Abstract

The full-potential linearized augmented-plane-wave (FLAPW) method is employed to find out effects of introducing the self-interaction correction (SIC) on the band structures, electron wavefunctions and Compton profiles of both diamond and silicon. To examine the computed results high-resolution Compton profiles of silicon along the , and directions are measured. In the case of silicon, it is found that theoretical Compton profiles computed with the SIC are in better agreement with the measured profiles when their first derivatives are compared. Although the effects of the SIC is much larger in the case of diamond, the theoretical prediction is to be tested by future high-resolution Compton profile measurements.