Compton profiles of Si: Pseudopotential calculation and reconstruction effects

Journal Article · Sat Aug 01 00:00:00 EDT 1998 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.58.4320· OSTI ID:641536

Delaney, P; Kralik, B; Louie, S G ^[1]

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1. Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States)

Using an {ital 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. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 641536
• Journal Information: Physical Review, B: Condensed Matter, Vol. 58, Issue 8; Other Information: PBD: Aug 1998
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SILICON
COMPTON EFFECT
WAVE FUNCTIONS
ELECTRONIC STRUCTURE
GROUND STATES
ANISOTROPY