Total energy differences between SiC polytypes revisited

Details Total energy differences between SiC polytypes revisited Total energy differences between SiC polytypes revisited

1997-09-17

arxiv.org/abs/cond-mat/9709191v1

Physics

Condensed Matter

Materials Science

8 pages, 3 figures, Latex, uses epsfig and revtex

Scientific paper

10.1103/PhysRevB.57.12017

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.

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