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Title: Effect of van der Waals interactions on the stability of SiC polytypes

Abstract

Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW force increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.

Authors:
;  [1]
  1. Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan)
Publication Date:
OSTI Identifier:
22596942
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 119; Journal Issue: 17; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CORRECTIONS; DENSITY FUNCTIONAL METHOD; DISPERSIONS; ELECTRONIC STRUCTURE; INTERACTIONS; LATTICE PARAMETERS; SILICON CARBIDES; STABILITY; VAN DER WAALS FORCES

Citation Formats

Kawanishi, Sakiko, and Mizoguchi, Teruyasu. Effect of van der Waals interactions on the stability of SiC polytypes. United States: N. p., 2016. Web. doi:10.1063/1.4948329.
Kawanishi, Sakiko, & Mizoguchi, Teruyasu. Effect of van der Waals interactions on the stability of SiC polytypes. United States. https://doi.org/10.1063/1.4948329
Kawanishi, Sakiko, and Mizoguchi, Teruyasu. 2016. "Effect of van der Waals interactions on the stability of SiC polytypes". United States. https://doi.org/10.1063/1.4948329.
@article{osti_22596942,
title = {Effect of van der Waals interactions on the stability of SiC polytypes},
author = {Kawanishi, Sakiko and Mizoguchi, Teruyasu},
abstractNote = {Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW force increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.},
doi = {10.1063/1.4948329},
url = {https://www.osti.gov/biblio/22596942}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 119,
place = {United States},
year = {Sat May 07 00:00:00 EDT 2016},
month = {Sat May 07 00:00:00 EDT 2016}
}