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:
-
- 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}
}
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