Abstract
The insulator-metal transition volumes for BaS, BaSe, and BaTe are calculated for the first time, using the self-consistent augmented-spherical- wave technique. The metallization transition volumes are smaller than those corresponding to the NaCl CsCl structural transitions, but 10-15% larger than those obtained by the Herzfeld dielectric theory. The calculated equilibrium energy gaps in the NaCl structure underestimate the measured ones by 50-60%.
| Original language | English |
|---|---|
| Pages (from-to) | 5836-5839 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 29 |
| Issue number | 10 |
| DOIs | |
| State | Published - 1984 |