Surface resonances on Ta(001)
- Department of Physics, University of Pennsylvania, Philadelphia, PA (USA) Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, PA (USA)
- Department of Physics, Brookhaven National Laboratory, Upton, NY (USA)
We present a joint experimental and theoretical study of the electronic structure and surface resonances of the Ta(001) surface. Angle-resolved photoemission experiments were performed with use of synchrotron radiation in the photon-energy range 10 to 100 eV. Three surface resonances have been identified in the angle-resolved photoemission spectra. Their symmetry, dispersion, and orbital character are determined. The experimental data are compared to self-consistent local-density-functional calculations for 9- and 21-layer Ta(001) slabs that are either bulk terminated or have a 14% contraction of the surface interlayer spacing. Since the degenerate {ital d} states of bulk Ta (e.g., the {Gamma}{sub 25{prime}} and {Gamma}{sub 12} irreducible representations) are above the Fermi level, the spin-orbit interaction---which can lift orbital degeneracies---has little effect on the occupied bands and is not required in order to explain the behavior of the resonances. The calculations for the 14% contracted surface interlayer separation is in better agreement with the experimental result than are the bulk-terminated bands. The role of these surface resonances on the stability of the (001) face of Ta will be discussed.
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 6340807
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 42:8; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360104* -- Metals & Alloys-- Physical Properties
BREMSSTRAHLUNG
CRYSTAL FACES
CRYSTAL STRUCTURE
DATA
ELECTROMAGNETIC RADIATION
ELECTRONIC STRUCTURE
ELEMENTS
EMISSION
EMISSION SPECTRA
EXPERIMENTAL DATA
INFORMATION
METALS
NUMERICAL DATA
PHOTOEMISSION
RADIATIONS
SECONDARY EMISSION
SPECTRA
SURFACE PROPERTIES
SYNCHROTRON RADIATION
TANTALUM
TRANSITION ELEMENTS