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The potential that a hydrogen atom experiences in a metallic niobium crystal is calculated using the pseudopotential plane-wave method based on density functional theory. The quantum states of the hydrogen atom in such a potential are obtained by solving Schrdinger equation directly. The ground state and the first excited state are shown to be local, while the others are delocalized. A hydrogen atom in high excited states may move on a 4T or 6T ring.
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Keywords:
- first-principles /
- metal hydride /
- quantum vibration







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