Electronic band structure of platinum low--index surfaces: an {\it ab initio} and tight--binding study. II

TL;DR

This paper presents a detailed ab initio and tight-binding analysis of the electronic band structures of ideal Pt(100) and Pt(110) surfaces, highlighting surface and resonance states and comparing with experimental data.

Contribution

It provides a comprehensive comparison of density functional theory and tight-binding results for platinum surfaces, including detailed surface and resonance state analysis.

Findings

Surface states of Pt(100) agree well with experiments.

Pt(110) surface states reflect low symmetry characteristics.

Resonance states are identified as independent of surface reconstruction.

Abstract

As a second part of a previous paper, here the calculated electronic band structure of ideal Pt(100) and Pt(110) surfaces, studied using density functional theory and the empirical tight-binding method, is presented. A detailed discussion of the surface- and resonance--states is given. It is shown that the calculated surface- and resonance--states of ideal Pt(100) surfaces agree very well with the available experimental data. For Pt(110), some of the surface- and resonance-states are characteristic of the low degree of symmetry of the surface and are identified as being independent of surface reconstruction effects. As in the previous paper, the density functional calculations were performed using the full potential linearized augmented plane wave method, and the empirical calculations were performed using the tight-binding method and Surface Green's Function Matching Method.