Clean Ir(111) and Pt(111) electronic surface states: A first-principle fully relativistic investigation

We present a first-principle investigation of the fully relativistic electronic surface states and resonances of clean Pt(111) and Ir(111) and compare them with those of Au(111). Our calculations are based on a recently introduced fully relativistic projector augmented-wave (PAW) approach that includes spin-orbit coupling and allows us to access both the relativistic energy splittings and the spin polarization of the surface states. The maps of the electronic structure of the two surfaces are critically discussed in comparison with previous calculations and with some of the available angle-resolved photoelectron spectroscopy data. (C) 2015 Elsevier B.V. All rights reserved.