Electronic structure of yttrium oxide

The electronic structure of stoichiometric Y{sub 2}O{sub 3} is studied both theoretically and experimentally. X-ray absorption, performed through total-yield measurements at the {ital K} and {ital L}{sub II} edges of yttrium atoms and the {ital K} edge of oxygen atoms, through total-yield measuremen...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1990-10, Vol.42 (12), p.7587-7595
Main Authors: JOLLET, F, NOGUERA, C, THROMAT, N, GAUTIER, M, DURAUD, J. P
Format: Article
Language:English
Subjects:
360204 - Ceramics, Cermets, & Refractories- Physical Properties
ABSORPTION SPECTRA
BAND THEORY
CHALCOGENIDES
Condensed matter: electronic structure, electrical, magnetic, and optical properties
ELECTROMAGNETIC RADIATION
Electron density of states and band structure of crystalline solids
Electron states
ELECTRONIC STRUCTURE
EMISSION
ENERGY-LEVEL DENSITY
Exact sciences and technology
IONIZING RADIATIONS
MATERIALS SCIENCE
OXIDES
OXYGEN COMPOUNDS
PHOTOEMISSION
Physics
RADIATIONS
SECONDARY EMISSION
SPECTRA
TRANSITION ELEMENT COMPOUNDS
X RADIATION
YTTRIUM COMPOUNDS
YTTRIUM OXIDES
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The electronic structure of stoichiometric Y{sub 2}O{sub 3} is studied both theoretically and experimentally. X-ray absorption, performed through total-yield measurements at the {ital K} and {ital L}{sub II} edges of yttrium atoms and the {ital K} edge of oxygen atoms, through total-yield measurements has given access to empty states of various orbital characters in the conduction band. The shape of the valence band was obtained by means of photoemission spectroscopy. These results are compared with self-consistent, semiempirical tight-binding calculations applied to clusters of increasing sizes, which lead to local densities of states. We show that the quasi-octahedral local environment of the yttrium atoms is responsible for the splitting of their {ital d} levels. However, this ligand-field approach is not sufficient to account for the yttrium and oxygen {ital K} thresholds, nor for the shape of the valence band for which band effects are important. The two-peak structure of the oxygen {ital K} edge results from the hybridization of the O {ital p} orbitals with the {ital e}{sub {ital g}} and {ital t}{sub 1{ital u}} states on the yttrium atoms. Three peaks are detected in the valence band: We show that they suggest the existence of direct-hopping terms between neighboring oxygen atoms. Finally, the various calculations have given an estimate of the degree of covalency of the Y-O bond.
ISSN:0163-1829
1095-3795
DOI:10.1103/PhysRevB.42.7587