Density functional theory study of bulk platinum monoxide

Jamal Uddin, Juan E. Peralta, Gustavo E. Scuseria

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31 Scopus citations


The ground state electronic structure of platinum monoxide (PtO) has been calculated using density functional theory (DFT) with periodic boundary conditions and Gaussian type orbitals. Several DFT exchange-correlation functionals, including a hybrid functional based on a screened Coulomb potential for exact exchange have been used. Our study reveals that functionals based on the generalized gradient approximation (GGA) or meta-GGA do not give qualitatively different results from those of the local spin density approximation, predicting PtO to be metallic, whereas the hybrid functional predicts a semiconductor with a band gap of 0.86 eV. A reduced band gap of 0.56 eV is found in the oxygen deficient Pt O0.9 system.

Original languageEnglish
Article number155112
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
StatePublished - 2005


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