Can materials be better understood with new theoretical models? This study presents a novel model for crystals containing second-period elements, adopting the sp3d5s*p*3+Δ tight-binding model to account for the influence of spin-orbit coupling on 3C-SiC, including carbon atoms as second-period elements. The model calculates the energy band structure of the crystals. The Slater-Koster parameters used in the calculations were optimized to experimental values, such as the band gap energy and effective mass, using the covariance matrix adaptation evolution strategy algorithm. The optimized energy band structure accurately represents the experimental data. The optimized energy band structure accurately represents the experimental data, confirming the significant impact of p* orbitals near the band gap through projected density of states calculations. The model is valuable for understanding the electronic properties of these materials.
Published in the Japanese Journal of Applied Physics, this research fits well with the journal's focus on applied physics, materials science, and related technologies. The study contributes to the understanding of the electronic properties of 3C-SiC and the development of models for predicting material behavior.