Electronic structure of noble-metal monoxides

PdO, PtO, and AgO

Key Taeck Park, D. L. Novikov, V. A. Gubanov, Arthur J Freeman

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

The electronic structure and properties of the noble-metal monoxides, PdO, PtO, and AgO have been determined by the full-potential linearized augmented-plane-wave (FLAPW) and full-potential linear-muffin-tin-orbital (FLMTO) methods. The calculated band structures show PdO and PtO to be poor metals with very low densities of states at the Fermi level. Thus, as in the 3d oxides, both methods used within the scope of the local-density approximation fail to produce the band gaps observed experimentally for PdO and PtO; they do, however, show that these band gaps are of the type that occur from crystal-field effects rather than being of the Mott-Hubbard or charge-transfer type. For AgO, the monoclinic crystal-field splitting of the d states is strong enough to induce a small direct band gap, which partially separates the electronic states of two nonequivalent silver atoms and results in Ag1+ and Ag2+ configurations rather than Ag1+ and Ag3+. Thus, correlation effects appear to be important for the detailed description of electronic states near EF not only for 3d metal monoxides, but for noble-metal oxides with much-less-localized metallic d states. Finally, the excellent agreement between the FLAPW and FLMTO results shows the possible advantage of using the much-less time-consuming FLMTO method in quantitative band-structure calculations of complex crystals.

Original languageEnglish
Pages (from-to)4425-4431
Number of pages7
JournalPhysical Review B
Volume49
Issue number7
DOIs
Publication statusPublished - 1994

Fingerprint

Tin
Precious metals
noble metals
Electronic structure
Energy gap
Electronic states
electronic structure
Band structure
Oxides
Crystals
tin
Metals
Local density approximation
orbitals
crystal field theory
Fermi level
Silver
plane waves
Electronic properties
Charge transfer

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of noble-metal monoxides : PdO, PtO, and AgO. / Park, Key Taeck; Novikov, D. L.; Gubanov, V. A.; Freeman, Arthur J.

In: Physical Review B, Vol. 49, No. 7, 1994, p. 4425-4431.

Research output: Contribution to journalArticle

Park, Key Taeck ; Novikov, D. L. ; Gubanov, V. A. ; Freeman, Arthur J. / Electronic structure of noble-metal monoxides : PdO, PtO, and AgO. In: Physical Review B. 1994 ; Vol. 49, No. 7. pp. 4425-4431.
@article{b04c48e25ceb4813b71e14a8f06ac618,
title = "Electronic structure of noble-metal monoxides: PdO, PtO, and AgO",
abstract = "The electronic structure and properties of the noble-metal monoxides, PdO, PtO, and AgO have been determined by the full-potential linearized augmented-plane-wave (FLAPW) and full-potential linear-muffin-tin-orbital (FLMTO) methods. The calculated band structures show PdO and PtO to be poor metals with very low densities of states at the Fermi level. Thus, as in the 3d oxides, both methods used within the scope of the local-density approximation fail to produce the band gaps observed experimentally for PdO and PtO; they do, however, show that these band gaps are of the type that occur from crystal-field effects rather than being of the Mott-Hubbard or charge-transfer type. For AgO, the monoclinic crystal-field splitting of the d states is strong enough to induce a small direct band gap, which partially separates the electronic states of two nonequivalent silver atoms and results in Ag1+ and Ag2+ configurations rather than Ag1+ and Ag3+. Thus, correlation effects appear to be important for the detailed description of electronic states near EF not only for 3d metal monoxides, but for noble-metal oxides with much-less-localized metallic d states. Finally, the excellent agreement between the FLAPW and FLMTO results shows the possible advantage of using the much-less time-consuming FLMTO method in quantitative band-structure calculations of complex crystals.",
author = "Park, {Key Taeck} and Novikov, {D. L.} and Gubanov, {V. A.} and Freeman, {Arthur J}",
year = "1994",
doi = "10.1103/PhysRevB.49.4425",
language = "English",
volume = "49",
pages = "4425--4431",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "7",

}

TY - JOUR

T1 - Electronic structure of noble-metal monoxides

T2 - PdO, PtO, and AgO

AU - Park, Key Taeck

AU - Novikov, D. L.

AU - Gubanov, V. A.

AU - Freeman, Arthur J

PY - 1994

Y1 - 1994

N2 - The electronic structure and properties of the noble-metal monoxides, PdO, PtO, and AgO have been determined by the full-potential linearized augmented-plane-wave (FLAPW) and full-potential linear-muffin-tin-orbital (FLMTO) methods. The calculated band structures show PdO and PtO to be poor metals with very low densities of states at the Fermi level. Thus, as in the 3d oxides, both methods used within the scope of the local-density approximation fail to produce the band gaps observed experimentally for PdO and PtO; they do, however, show that these band gaps are of the type that occur from crystal-field effects rather than being of the Mott-Hubbard or charge-transfer type. For AgO, the monoclinic crystal-field splitting of the d states is strong enough to induce a small direct band gap, which partially separates the electronic states of two nonequivalent silver atoms and results in Ag1+ and Ag2+ configurations rather than Ag1+ and Ag3+. Thus, correlation effects appear to be important for the detailed description of electronic states near EF not only for 3d metal monoxides, but for noble-metal oxides with much-less-localized metallic d states. Finally, the excellent agreement between the FLAPW and FLMTO results shows the possible advantage of using the much-less time-consuming FLMTO method in quantitative band-structure calculations of complex crystals.

AB - The electronic structure and properties of the noble-metal monoxides, PdO, PtO, and AgO have been determined by the full-potential linearized augmented-plane-wave (FLAPW) and full-potential linear-muffin-tin-orbital (FLMTO) methods. The calculated band structures show PdO and PtO to be poor metals with very low densities of states at the Fermi level. Thus, as in the 3d oxides, both methods used within the scope of the local-density approximation fail to produce the band gaps observed experimentally for PdO and PtO; they do, however, show that these band gaps are of the type that occur from crystal-field effects rather than being of the Mott-Hubbard or charge-transfer type. For AgO, the monoclinic crystal-field splitting of the d states is strong enough to induce a small direct band gap, which partially separates the electronic states of two nonequivalent silver atoms and results in Ag1+ and Ag2+ configurations rather than Ag1+ and Ag3+. Thus, correlation effects appear to be important for the detailed description of electronic states near EF not only for 3d metal monoxides, but for noble-metal oxides with much-less-localized metallic d states. Finally, the excellent agreement between the FLAPW and FLMTO results shows the possible advantage of using the much-less time-consuming FLMTO method in quantitative band-structure calculations of complex crystals.

UR - http://www.scopus.com/inward/record.url?scp=0001155303&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001155303&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.49.4425

DO - 10.1103/PhysRevB.49.4425

M3 - Article

VL - 49

SP - 4425

EP - 4431

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 7

ER -