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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Autores principales: Tingting Zhang, Yuechao Wang, Jiawei Xian, Shuaichuang Wang, Jun Fang, Suqing Duan, Xingyu Gao, Haifeng Song, Haifeng Liu
Formato: article
Lenguaje:EN
Publicado: AIP Publishing LLC 2021
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Acceso en línea:https://doaj.org/article/bc830c957d274f7f8ef0aafb7b2857d4
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