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Theoretical study o...
Theoretical study of structural and electronic properties of VHx
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- Andersson, Per H. (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Fast, Lars (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Nordström, Lars (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Johansson, Börje (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Eriksson, Olle (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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(creator_code:org_t)
- 1998
- 1998
- English.
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In: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 58:9, s. 5230-5235
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We have calculated the change in the electronic structure and the distortion of the lattice in vanadium upon hydrogenation from first principles using the full-potential linear muffin-tin-orbital method and the linear augmented plane-wave method in the local-density approximation. The calculated hydrogen induced volume expansions agree with experiment and the change in the c/a ratio is also in good agreement with observations where such are available for single phase VHx. Among several changes in the electronic structure, we note a hybridization of the d band of vanadium with the hydrogen 1s band. We also observe an antiferromagnetically ordered moment at V/Vexp=1.08. The possibility of producing magnetic V by means of hydrogenation in combination with epitaxial growth is suggested.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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