Surface electronic structure of [gamma]-uranium

Journal Article · Mon Mar 15 04:00:00 EST 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.47.6680· OSTI ID:6799190

Hao, Y G ^[1]; Eriksson, O ^[2]; Fernando, G W ^[3]; Cooper, B R ^[4]

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1. Department of Physics, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)
2. Center for Materials Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
3. Physics Department, Brookhaven National Laboratory, Upton, New York 11973 (United States)
4. Department of Physics, West Virginia University, Morgantown, West Virginia 26506-6315 (United States) Center for Materials Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

It is interesting to study the surface electronic structure of uranium in the context of [ital f]-electron localization as the 5[ital f] shell is filled. Accordingly, we have used the film-linearized-muffin-tin-orbital method to calculate the surface electronic structure of [gamma]-uranium with body-centered-cubic structure. This all-electron self-consistent fully relativistic calculation has been done for a five-layer slab with (100) surface using two lattice constants (differing by about 1%) corresponding to different experimental information. Our calculated work functions of 3.60 and 3.82 eV for the two lattice constants both provide excellent agreement with the experimental results, which range from 3.63 to 3.90 eV. The calculated density of states and the charge distribution show stronger hybridization of 5[ital f] with 6[ital d] electrons than that of [delta]-plutonium. Our calculations indicate that the surface enhancement of 5[ital f] localization (i.e., relative to the bulk behavior) is much stronger for uranium than for plutonium. This increase of localization at the surface may have important consequences for surface reconstruction, chemisorption, and other surface behavior.

• DOE Contract Number: AC02-76CH00016
• OSTI ID: 6799190
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 47:11; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ACTINIDES
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY RANGE
FUNCTIONS
METALS
MUFFIN-TIN POTENTIAL
POTENTIALS
RELATIVISTIC RANGE
SELF-CONSISTENT FIELD
SURFACES
URANIUM
WORK FUNCTIONS