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- Andersson, Per H., et al.
(författare)
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Theoretical study of structural and electronic properties of VHx
- 1998
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 58:9, s. 5230-5235
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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- Fast, L, et al.
(författare)
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Theoretical aspects of the charge density wave in uranium
- 1998
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Ingår i: PHYSICAL REVIEW LETTERS. - : AMERICAN PHYSICAL SOC. - 0031-9007. ; 81:14, s. 2978-2981
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Using a first principles total energy method, we have reproduced the observed charge density wave (CDW) state of alpha-uranium (called alpha(1)). This CDW is found to be a result of a Peierls-like transition, i.e., by opening of partial gaps at the Fermi
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- Temmerman, WM, et al.
(författare)
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Electronic configuration of Yb compounds
- 1999
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Ingår i: PHYSICAL REVIEW LETTERS. - : AMERICAN PHYSICAL SOC. - 0031-9007. ; 83:19, s. 3900-3903
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- The total energy differences between divalent and trivalent configurations of Yb ions in a number of Yb compounds are studied. Two different band theoretical methods, which differ in the treatment of the localized f electrons, are used. The results show t
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