Research Article
First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten
Table 3
Atomic populations (Mulliken) of H and He atoms in W.
| Sites | Species | Ion | | Charge () |
| | H | 1 | 1.10 | −0.10 | H | 2 | 1.10 | −0.10 | | He | 1 | 1.95 | 0.05 | He | 2 | 1.95 | 0.05 | | H | 1 | 1.24 | −0.24 | H | 2 | 1.10 | −0.24 | | He | 1 | 1.89 | 0.11 | He | 2 | 1.89 | 0.11 | | H | 1 | 1.26 | −0.26 | H | 2 | 1.26 | −0.26 | | He | 1 | 1.89 | 0.11 | He | 2 | 1.89 | 0.11 |
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