Electronic structure of rare-earth orthovanadates and its relation to photoelectron and optical spectra
The electronic structure of some rare-earth orthovanadates, RVO/sub 4/, where R = La, Ce, Nd, Eu, Tb, Dy, or Yb, has been studied using the discrete variational X..cap alpha.. method. Charge and spin densities and the derived potentials for clusters embedded in the crystal lattice were iterated to self-consistency with the use of the self-consistent charge procedure. The results are compared with experimental x-ray photoelectron spectra (XPS) and atomic calculations. Eigenvalues (or transition-state energies) are compared with XPS binding energies and the calculated exchange splittings of lanthanide 4s, 5s, and 4f levels are compared with experiment. For 4f 's, the exchange splitting between the least-bound spin-up and spin-down states is measured. An analysis of optical and luminescent properties is made based on the cluster calculations. The results show that the lanthanide 4f orbitals play an active role in bonding, and that luminescence can be related to a resonant energy transfer from excited vanadate orbitals to the lanthanide 4f states.
- Research Organization:
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60201 and Materials Science and Technology Division, Argonne National Laboratory, Argonne, Illinois 60439
- OSTI ID:
- 5153556
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Vol. 29:2
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
CERIUM COMPOUNDS
ELECTRONIC STRUCTURE
PHOTOELECTRON SPECTROSCOPY
DYSPROSIUM COMPOUNDS
EUROPIUM COMPOUNDS
LANTHANUM COMPOUNDS
NEODYMIUM COMPOUNDS
TERBIUM COMPOUNDS
YTTERBIUM COMPOUNDS
BINDING ENERGY
CHARGE DENSITY
ENERGY-LEVEL DENSITY
EXCHANGE INTERACTIONS
LUMINESCENCE
RARE EARTH COMPOUNDS
SELF-CONSISTENT FIELD
VANADATES
VARIATIONAL METHODS
X RADIATION
ELECTROMAGNETIC RADIATION
ELECTRON SPECTROSCOPY
ENERGY
INTERACTIONS
IONIZING RADIATIONS
OXYGEN COMPOUNDS
RADIATIONS
SPECTROSCOPY
TRANSITION ELEMENT COMPOUNDS
VANADIUM COMPOUNDS
360204* - Ceramics
Cermets
& Refractories- Physical Properties