Total energy differences between SiC polytypes revisited

TL;DR

This paper revisits the total energy differences among various SiC polytypes using advanced density functional calculations, providing precise energy comparisons and insights into their growth behavior.

Contribution

It offers a detailed computational analysis of SiC polytypes' energy differences and derives parameters for anisotropic Ising models relevant to epitaxial growth.

Findings

Energy differences between SiC polytypes are calculated with high precision.

Parameters for generalized anisotropic Ising models are extracted.

Implications for epitaxial growth are discussed.

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.