Research Article
Electron Momentum Density and Phase Transition in ZnS
Table 1
The unconvoluted theoretical (DFT-PBE) and experiment Compton profiles of ZnS. All profiles are normalized at 20.24 electrons.
| (a.u.) | in e/a.u. | DFT-PBE | Experiment | Present | Earlier [33] |
| 0.00 | 10.271 | | | 0.10 | 10.231 | 9.691 | 10.112 | 0.20 | 10.066 | 9.554 | 9.922 | 0.30 | 9.701 | 9.310 | 9.622 | 0.40 | 9.441 | 8.973 | 9.224 | 0.50 | 8.936 | 8.573 | 8.746 | 0.60 | 8.416 | 8.130 | 8.209 | 0.70 | 7.802 | 7.648 | 7.637 | 0.80 | 7.159 | 7.141 | 7.059 | 1.00 | 5.981 | | | 1.20 | 5.111 | 5.410 | 5.162 | 1.40 | 4.714 | 4.793 | 4.608 | 1.60 | 4.311 | 4.333 | 4.238 | 1.80 | 3.953 | 3.922 | 3.927 | 2.00 | 3.610 | | | 3.00 | 2.201 | | | 4.00 | 1.380 | | 1.426 | 5.00 | 0.908 | | | 6.00 | 0.639 | | 0.668 | 7.00 | 0.469 | | 0.494 |
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