2025/01/27 by Chenxi Lu, Lu, Chenxi, Musen Li +9 · 1 citation
Materials Science · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Thermal Expansion and Ionic Conductivity
paper · pdf · doi:10.48550/arxiv.2501.15811
openalex publication_date 2025/01/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy, and the Brillouin zone integration. Cost-saving calculations in which the structure is optimized using reduced-quality Brillouin zone integrations and cutoff energies were found to lead to experimentally significant errors exceeding 0.1 eV in 18% of cases using the PBE functional and 21% of cases using PBE0. Such cost-savings approaches are therefore not recommended for general applications. Also, the current practice of using unoptimized grids to perform the Brillouin-zone integrations in bandgap calculations is found to be unreliable for 16% of materials using PBE and for 23% using PBE0. A k-space optimization scheme is introduced that interpolates extensive PBE results to determine a generally useful approach that when used in PBE0 calculations is found to be inadequate for only 1.6% of the materials studied.