Tables 2 Calculated equilibrium lattice constants, total energies, system band gaps, and topological phases of TlBiNH (Case I) and TlBiHN (Case II) for two-sided and one-sided functionalizations
From: Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs
Lat. const. (Å) | Total en. (eV) | Sys. gap (meV) | Phase | ||
|---|---|---|---|---|---|
TlBiNH (Case I) | |||||
Both sides | IBK | 5.258 | −12.52 | 220 | QAH |
PL | 5.246 | −12.59 | 261 | QAH | |
One-side | BK | 5.215 | −12.63 | 466 | QAH |
PL | 5.224 | −12.55 | 350 | QAH | |
TlBiHN (Case II) | |||||
Both sides | IBK | 5.452 | −12.50 | 161 | QAH |
PL | 5.443 | −12.52 | 124 | QAH | |
One-side | IBK | 4.867 | −12.89 | 295 | NI |
PL | 5.404 | −12.62 | 69 | NI | |
