Crystal system: triclinic
| Band gap (fundamental), eV |
|---|
Code: FHI-aims
Level of theory: Spin-orbit coupled hybrid DFT
Exchange-correlation functional: HSE06 functional; exchange mixing parameter: 0.25, screening parameter: 0.11 (Bohr radii)^(-1)
K-point grid: 3x7x7
Level of relativity: Spin-orbit coupling included as follows: Self-consistent scalar relativity (atomic zero-order regular approximation) with spin-orbit coupling applied non-selfconsistently in the energy band structure calculation.
Basis set definition: All-electron; "intermediate" numerical settings and basis sets.
Numerical accuracy: Note that DFT-computed energy band gap values, even at the level of DFT-HS06+SOC, are not intended to capture the experimentally correct fundamental gap with quantitative accuracy. Rather, they are collected be comparable to other computational band gaps at the same level of theory in order to capture trends between different sources.
External repositories:
Comment: The geometry used was computationally optimized (unit cell and atomic positions) starting from the XRD-determined structure reported in https://doi.org/10.1021/acs.inorgchem.7b01094 . The level of theory used was DFT-PBE including the Tkatchenko-Scheffler van der Waals correction. The structure is available in the HybriD3 database as dataset number 745.