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Title: Compton profiles of Si: Pseudopotential calculation and reconstruction effects

Abstract

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}

Authors:
; ;  [1]
  1. Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States)
Publication Date:
OSTI Identifier:
641536
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 58; Journal Issue: 8; Other Information: PBD: Aug 1998
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILICON; COMPTON EFFECT; WAVE FUNCTIONS; ELECTRONIC STRUCTURE; GROUND STATES; ANISOTROPY

Citation Formats

Delaney, P, Kralik, B, Louie, S G, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720. Compton profiles of Si: Pseudopotential calculation and reconstruction effects. United States: N. p., 1998. Web. doi:10.1103/PhysRevB.58.4320.
Delaney, P, Kralik, B, Louie, S G, & Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720. Compton profiles of Si: Pseudopotential calculation and reconstruction effects. United States. https://doi.org/10.1103/PhysRevB.58.4320
Delaney, P, Kralik, B, Louie, S G, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720. 1998. "Compton profiles of Si: Pseudopotential calculation and reconstruction effects". United States. https://doi.org/10.1103/PhysRevB.58.4320.
@article{osti_641536,
title = {Compton profiles of Si: Pseudopotential calculation and reconstruction effects},
author = {Delaney, P and Kralik, B and Louie, S G and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720},
abstractNote = {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}},
doi = {10.1103/PhysRevB.58.4320},
url = {https://www.osti.gov/biblio/641536}, journal = {Physical Review, B: Condensed Matter},
number = 8,
volume = 58,
place = {United States},
year = {Sat Aug 01 00:00:00 EDT 1998},
month = {Sat Aug 01 00:00:00 EDT 1998}
}