Electronic structure of the (111) and (100) surfaces of. delta. -Pu

Journal Article · Mon Apr 15 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.9467· OSTI ID:5540938

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

An all-electron self-consistent surface-electronic-structure calculation of an actinide system has been performed using the film-linearized muffin-tin-orbital method. The calculations have been performed using both (100)- and (111)-oriented five-layer plutonium slab geometries. Our calculated work functions for the system are 3.68 and 4.14 eV for the (100) and (111) surfaces, respectively, with the 6{ital p} electrons treated as core states. The calculations include the spin-orbit coupling, and the calculated work functions are in good agreement with experimental values of 3.4--3.9 eV for uranium. The narrow bandwidth of the 5{ital f} electrons and the position relative to the {ital s} and {ital d} bands relate to the intermediate delocalization of the 5{ital f} electrons and the existence of hybridization with the {ital s} and {ital d} electrons.

• DOE Contract Number: FG05-84ER45134; AC02-76CH00016
• OSTI ID: 5540938
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:12; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

640104* -- Astrophysics & Cosmology-- Solar Phenomena
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACTINIDES
COUPLING
CRYSTAL FACES
ELECTRONIC STRUCTURE
ELEMENTS
FUNCTIONS
INTERMEDIATE COUPLING
L-S COUPLING
METALS
PLUTONIUM
PLUTONIUM-DELTA
TRANSURANIUM ELEMENTS
WORK FUNCTIONS