Band structures of nonmagnetic transition-metal oxides: PdO and PtO

Journal Article · Sat Aug 15 00:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.4246· OSTI ID:7266610

Hass, K C ^[1]; Carlsson, A E ^[2]

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1. Research Staff, Ford Motor Company, SRL S-3028, Dearborn, Michigan 48121-2053 (United States)
2. Department of Physics, Washington University, St. Louis, Missouri 63130 (United States)

The electronic band structures of PdO and PtO are calculated using the augmented-spherical-wave method and the local-density approximation. Our results are consistent with the widely held view of these materials as conventional band insulators with the crystal-field splitting of metal {ital d} states primarily responsible for gap formation. A significant role for correlation effects as well cannot be ruled out. The predicted valence-band structure for PdO agrees well with published photoemission data. The electronic structure of PtO is qualitatively similar. In both cases the calculated gap is direct and occurs at the {ital M} point of the Brillouin zone. The magnitude of the gap is found to be larger in PtO, which we attribute to the more relativistic nature of Pt compared to Pd.

• DOE Contract Number: FG02-84ER45130
• OSTI ID: 7266610
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 46:7; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
PALLADIUM OXIDES
BAND THEORY
PLATINUM OXIDES
BRILLOUIN ZONES
CORRELATIONS
CRYSTAL FIELD
D STATES
ELECTRONIC STRUCTURE
ENERGY GAP
EXPERIMENTAL DATA
PHOTOEMISSION
CHALCOGENIDES
DATA
EMISSION
ENERGY LEVELS
INFORMATION
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PALLADIUM COMPOUNDS
PLATINUM COMPOUNDS
SECONDARY EMISSION
TRANSITION ELEMENT COMPOUNDS
ZONES
360204* - Ceramics
Cermets
& Refractories- Physical Properties