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Total energy differences between SiC polytypes revisited

Sukit Limpijumnong·Walter R. L. Lambrecht
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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.

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Sukit Limpijumnong, Walter R. L. Lambrecht. 1997-09-17. Total energy differences between SiC polytypes revisited. https://doi.org/10.1103/physrevb.57.12017

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