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

K. C. Hass, A. E. Carlsson

Research output: Contribution to journalArticlepeer-review

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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 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 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.

Original languageEnglish
Pages (from-to)4246-4249
Number of pages4
JournalPhysical Review B
Issue number7
StatePublished - 1992


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