Relativistic energy band structure and properties of γ-uranium

D. D. Koelling, Arthur J Freeman

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The electronic band structure of the high-temperature phase of uranium has been determined by means of the symmetized relativistic augmented-plane-wave method. Six different crystal potentials (three atomic starting configurations, 5f4 7s2, 5f3 6d1 7s2, and 5f2 6d2 7s2, each taken together with α=23 and α=1 approximations for exchange) were employed in the warped-muffin-tin approximation. The relativistic effects are found to be very important and result in 5f bands which overlap and hybridize strongly with the very broad "7s-p" and broad 6d bands (which in the absence of the 5f states are found to be those typical of a high-atomic-number transition metal). The nonrelativistic energy bands are found to be incorrect in many ways. A calculated density of states shows considerable structure reflecting the s-d-f hybridization and a relatively high density of states (1.45 states per atom eV) at the Fermi energy. The Fermi surface is found to be complicated and to consist of two hole and one electron surfaces.

Original languageEnglish
Pages (from-to)4454-4463
Number of pages10
JournalPhysical Review B
Volume7
Issue number10
DOIs
Publication statusPublished - 1973

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Uranium
Band structure
uranium
energy bands
Fermi surface
Tin
relativistic effects
Fermi level
approximation
Fermi surfaces
Transition metals
tin
plane waves
transition metals
broadband
Atoms
Crystals
Electrons
configurations
electronics

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Relativistic energy band structure and properties of γ-uranium. / Koelling, D. D.; Freeman, Arthur J.

In: Physical Review B, Vol. 7, No. 10, 1973, p. 4454-4463.

Research output: Contribution to journalArticle

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AB - The electronic band structure of the high-temperature phase of uranium has been determined by means of the symmetized relativistic augmented-plane-wave method. Six different crystal potentials (three atomic starting configurations, 5f4 7s2, 5f3 6d1 7s2, and 5f2 6d2 7s2, each taken together with α=23 and α=1 approximations for exchange) were employed in the warped-muffin-tin approximation. The relativistic effects are found to be very important and result in 5f bands which overlap and hybridize strongly with the very broad "7s-p" and broad 6d bands (which in the absence of the 5f states are found to be those typical of a high-atomic-number transition metal). The nonrelativistic energy bands are found to be incorrect in many ways. A calculated density of states shows considerable structure reflecting the s-d-f hybridization and a relatively high density of states (1.45 states per atom eV) at the Fermi energy. The Fermi surface is found to be complicated and to consist of two hole and one electron surfaces.

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