Band structure diagram paths based on crystallography

Understand

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening.

• An algorithm, for any crystal, to derive a unique description of the crystal structure together with a recommended band path is indispensable for this task.
• The electronic band structure is typically sampled along a path within the first Brillouin zone including the surface in reciprocal space.
• Some points in reciprocal space have higher site symmetries and/or have higher constraints than other points regarding the electronic band structure and therefore are likely to be more important than other points.