The Electronic Band Structure of Platinum Oxide (PtO)

Abstract

We have performed the electronic band structure of the bulk and monolayer of PtO using the full potential linear muffin-tin orbital and the projector augmented wave method with the density functional theory. We applied the LDA and LDA+U scheme to both methods. It was found out that the LDA calculation of bulk PtO predicted a metallic nature in agreement with previous LDA and GGA calculations but in disagreement with the semiconductor nature favored by experiment. Our LDA+U calculation for both methods predicted PtO to be a semiconductor with a band gap value of 1.4 eV which is in reasonable agreement with experiment the experimental band gap value of 1.2 eV. The band structure of the monolayer PtO was found to be the same with the bulk in qualitative term. The position of the valence band maximum and the conduction band minimum are same as the bulk. The indirect band gap value of 1.4 eV is in agreement with the experimental value of 1.5 eV.