Calculations of surface core-level shifts for the lanthanides

Journal Article · Fri Jun 15 04:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.11780· OSTI ID:6829964

Begley, A M ^[1]; Jordan, R G ^[2]; Temmerman, W M; Durham, P J ^[3]

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1. School of Physics and Space Research, University of Birmingham, Birmingham B152TT (United Kingdom)
2. School of Physics and Space Research, University of Birmingham, Birmingham B152TT (United Kingdom) SERC Daresbury Laboratory, United Kingdom Science and Engineering Research Council, Warrington WA44AD (United Kingdom)
3. SERC Daresbury Laboratory, United Kingdom Science and Engineering Research Council, Warrington WA44AD (United Kingdom)

We report self-consistent surface electronic-structure calculations for metals across the lanthanide series. We have used the self-consistent-field linear muffin-tin orbital method with the atomic-sphere approximation in a supercell'' geometry. The calculations provide values of the surface core-level shifts (SCLS) on the (0001) face for all the hcp lanthanides, which compare well with experimental results. We have confirmed that the trend of the increasing SCLS across the series can be explained by a monotonic decrease in the valence--{ital d}-electron count.

• OSTI ID: 6829964
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:17; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ELEMENTS
HCP LATTICES
HEXAGONAL LATTICES
METALS
MUFFIN-TIN POTENTIAL
POTENTIALS
RARE EARTHS
SELF-CONSISTENT FIELD
VALENCE