Title

First-Principles Study Of The Lattice Dynamics Of C(2 × 2)-Co On Cu(001)

Abstract

The density-functional perturbation theory formalism is applied to investigate the dynamics of c(2 × 2)-CO/Cu(100), using both the local (LDA) and the generalized-gradient (GGA) density approximations through the Hedin-Lundqvist and the Perdew-Burke-Ernzerhof functionals, respectively. In the framework of the mixed basis pseudopotential approach, GGA reproduces notably well helium atom scattering (HAS) data for the frustrated translation (FT) mode and hence points to a harmonic nature of the Cu-C bond. LDA, on the other hand, is found to lead to instabilities of the FT mode inside the surface Brillouin zone (SBZ). The C-O internal stretch mode disperses in the two-dimensional SBZ by ∼10 meV along the Δ direction. The Cu-CO stretch mode involves a significant contribution from first-layer Cu atoms. The frustrated rotation and FT modes disperse slightly and have their degeneracy removed by ∼1 meV and ∼3 meV, respectively, along the Σ direction. The latter is in quantitative agreement with HAS data. © IOP Publishing Ltd.

Publication Date

6-4-2008

Publication Title

Journal of Physics Condensed Matter

Volume

20

Issue

22

Number of Pages

-

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-8984/20/22/224009

Socpus ID

44449093167 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/44449093167

This document is currently not available here.

Share

COinS