Table 1.
s (%) | p x,y (%) | p z (%) | |||||
---|---|---|---|---|---|---|---|
Sn | S | Sn | S | Sn | S | ||
Γ | A1,2 | 48.0 | 0.26 | 0 | 47.5 | 0 | 1.55 |
B1,2 | 0.23 | 5.55 | 32.7 | 29.2 | 16.6 | 15.6 | |
Μ | A1,2 | 48.1 | 2.31 | 0 | 42.6 | 0 | 7.08 |
B1,2 | 0 | 11.6 | 13.4 | 17.6 | 31.1 | 26.3 |
Normalized orbital compositions (in %) of regions A1,2 and B1,2 at two representative high-symmetry points in the Brillouin zone. Dominant orbitals contributing include s, p x, p y, and p z for both Sn and S atoms at Γ and M. Sn d orbitals contribute less than 3% of the total orbital contributions