. 2023 Jun 29;19(20):6859–6890. doi: 10.1021/acs.jctc.3c00347

Table 6. Energy Band Gaps (in eV) of Three-Dimensional AgI (Lattice Constant 6.169 Å, Rocksalt Structure³⁸⁶) Obtained for Various k-Points with the PBE Functional^a.

method	L–L	Γ–Γ	X–X	L–X
NR	3.89	3.42	3.71	1.48
1c ECP	3.49	2.16	2.98	0.65
2c ECP	3.25	1.82	2.69	0.41
4c DKS	3.25	1.88	2.74	0.49

Nonrelativistic calculations (NR) are performed with the TZVPalls2/TZVPall basis set,³⁸⁷ whereas the ECP-based 1c and 2c calculations use the dhf-SVP(-2c) bases.³⁸⁸ Results taken from ref (385). Four-component Dirac–Kohn–Sham (DKS) reference values are taken from ref (389), employing the uncontracted Dyall-VDZ basis.^390,391.

Table 6. Energy Band Gaps (in eV) of Three-Dimensional AgI (Lattice Constant 6.169 Å, Rocksalt Structure386) Obtained for Various k-Points with the PBE Functionala.

Table 6. Energy Band Gaps (in eV) of Three-Dimensional AgI (Lattice Constant 6.169 Å, Rocksalt Structure³⁸⁶) Obtained for Various k-Points with the PBE Functional^a.