Supercell calculation of the bremsstrahlung isochromat spectrum of cerium phosphide

Journal Article · Wed May 15 00:00:00 EDT 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.31.6261· OSTI ID:5756870

Norman, M R

The supercell technique with a local-density potential as described in the preceding paper is used to calculate the inverse photoemission spectrum of cerium phosphide. The results yield a double-peaked structure due to f states with one peak at 0.4 eV and another peak at 4.4 eV above the Fermi energy. Although bremsstrahlung isochromat spectroscopy has not yet been applied to CeP, the theoretical spectrum is very similar to experimental spectra of other cerium compounds. The peak at 0.4 eV is interpreted as a ''fully relaxed'' peak where the final state closely approximates the ground state (i.e., the f electron hops off the site involved). The second peak at 4.4 eV is due to a localized f/sup 1/..-->..f/sup 2/ transition with associated repulsion of d charge off that site (antiscreening).

• Research Organization: Materials Science and Technology Division, Argonne National Laboratory, Argonne, Illinois 60439
• OSTI ID: 5756870
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 31:10, Issue 10
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CERIUM PHOSPHIDES
ELECTRONIC STRUCTURE
PHOTOELECTRON SPECTROSCOPY
BAND THEORY
BREMSSTRAHLUNG
ENERGY-LEVEL DENSITY
EXCHANGE INTERACTIONS
F STATES
FERMI LEVEL
POTENTIALS
SELF-CONSISTENT FIELD
CERIUM COMPOUNDS
ELECTROMAGNETIC RADIATION
ELECTRON SPECTROSCOPY
ENERGY LEVELS
INTERACTIONS
PHOSPHIDES
PHOSPHORUS COMPOUNDS
PNICTIDES
RADIATIONS
RARE EARTH COMPOUNDS
SPECTROSCOPY
360204* - Ceramics
Cermets
& Refractories- Physical Properties