Comparative study on energy- and structure-related properties for the (100) surface of β-SiC

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Abstract
Calculations were carried out to investigate energy- and structure-related properties for the (100) surfaces of β-SiC. Investigations for both C- and Si-terminated planes include (1×1), (2×1), and c(2×2) surface phases. All calculations were performed employing the empirical Tersoff function developed for SiC systems. This function has been used on several occasions, with varying sets of parameters, to calculate properties for systems containing Si and C atoms. Here a comparative study was conducted. Results obtained from different sets of parameters were compared with respect to each other and also with values from the literature. Suitabilities and limitations of each parameter set were delineated.