Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
We report significant differences in high-pressure properties of vanadium at zero temperature and finite temperature when different projector augmented wave (PAW) potentials are used in simulations based on density functional theory. When a PAW potential with only five electrons taken as valence ele...
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| Auteurs principaux: | , , , , , , , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
AIP Publishing LLC
2021
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/bc830c957d274f7f8ef0aafb7b2857d4 |
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