Compton profiles of Si: pseudopotential Calculation andReconstructionEffects

Journal Article · Thu May 01 00:00:00 EDT 1997 · Physical Review B

OSTI ID:899542

Delaney, Paul; Kralik, Balazs; Louie, Steven G

Using an ab initio pseudopotential calculation, we compute Compton profiles of silicon along the (100), (110), and (111) directions, and then reconstruct the pseudo-wave-functions to regain the oscillatory behavior of the all-electron valence wave functions near the atomic cores. We study the effect that this reconstruction has on the Compton profiles and their anisotropies. We find a decrease in the magnitude of the profiles at small wave vectors and in their anisotropies. These changes bring the theoretical predictions closer to experimental results.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Director, Office of Energy Research; National ScienceFoundation
• DOE Contract Number: DE-AC02-05CH11231; NSF:DMR-9520554
• OSTI ID: 899542
• Report Number(s): LBNL-40567; TRN: US200708%%204
• Journal Information: Physical Review B, Vol. 58, Issue 8; Related Information: Journal Publication Date: 08/15/1998
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COMPTON EFFECT
SILICON
CALCULATION METHODS
WAVE FUNCTIONS