Fig. 3: Electronic band structure plots for GePtS20.
The data were obtained from calculations using k-paths generated from the a Hinuma et al. convention and the b LM approach. Equivalent segments between the two calculations are indicated by the red and yellow highlights. New symmetrically unique segments introduced by the symmetry-based approach can be seen in b and contain bands that result in a band gap that is approximately 0.27 eV lower compared to both previous conventions. Equivalent labels in the Hinuma et al. convention are shown at the top of the plot. In addition, the path from the new method can be seen to be completely continuous compared to the disjointed path in a. This is a result of applying the optional post-processing step to ensure continuous path connectivity before plotting.
