Abstract
High-throughput density functional theory calculations have been typically performed with reduced accuracy and notable error in the band gap. Here we suggest several approaches to calculate the optoelectronic properties by using coarser k-point meshes for the Fock exchange potential. In our benchmark calculations, we were able to obtain the optical properties of zinc-blende and wurtzite materials with reasonable accuracy. We also propose an approach of high-throughput calculations using a pre-converged wavefunction by the reduced k-point meshes for the Fock exchange and performing the subsequent non-self-consistent-field calculations.
| Original language | English |
|---|---|
| Pages (from-to) | 379-383 |
| Number of pages | 5 |
| Journal | Current Applied Physics |
| Volume | 20 |
| Issue number | 3 |
| DOIs | |
| State | Published - Mar 2020 |
| Externally published | Yes |
Keywords
- Density functional theory
- Dielectric constant
- Electronic band gap
- High-througput
- Hybrid density functional theory