1997/09/17 by Sukit Limpijumnong, Walter R. L. Lambrecht · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical and Physical Properties of Materials #Silicon Carbide Semiconductor Technologies #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.57.12017
8 pages, 3 figures, Latex, uses epsfig and revtex
arxiv created 1997/09/17 · openalex publication_date 1998/05/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 generalized gradient approximation [I. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrich (Akademie-Verlag, Berlin, 1991), p. 11] 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 0.5 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.