Table 1. Lattice constants a, DOS at E F (in units of states/eV/Cell), pressure P, the Hopfield parameter NI 2 in eV/Å2 for S and H, λ, and T C estimated from the McMillan formula.
a (a.u.) | N(EF) | P (GPa) | NI2(S) | NI2(H) | λ | TC (K) |
---|---|---|---|---|---|---|
5.4 | 1.00 | 300 | 5.6 | 4.3 | 1.0 | 145 |
5.6 | 0.99 | 215 | 5.5 | 4.3 | 1.0 | 143 |
5.8 | 0.90 | 150 | 4.5 | 3.4 | 0.81 | 109 |
6.0 | 0.88 | 95 | 4.1 | 3.1 | 0.73 | 93 |
6.2 | 0.90 | 50 | 3.9 | 2.8 | 0.70 | 73 |
The phonon moments are 600 and 1800 K for S and H, respectively, and ωlog is 1500 K.