Total energy differences between SiC polytypes revisited
Materials Science
2009-10-30 v1
Abstract
The total energy differences between various SiC polytypes (3C, 6H, 4H, 2H, 15R and 9R) were calculated using the full-potential linear muffin-tin orbital method using the Perdew-Wang-(91) generalized gradient approximation to the exchange-correlation functional in the density functional method. Numerical convergence versus k-point sampling and basis set completeness are demonstrated to be better than 1 meV/atom. The parameters of several generalized anisotropic next-nearest-neighbor Ising models are extracted and their significance and consequences for epitaxial growth are discussed.
Cite
@article{arxiv.cond-mat/9709191,
title = {Total energy differences between SiC polytypes revisited},
author = {Sukit Limpijumnong and Walter R. L. Lambrecht},
journal= {arXiv preprint arXiv:cond-mat/9709191},
year = {2009}
}
Comments
8 pages, 3 figures, Latex, uses epsfig and revtex