2006/06/27 by E. Machado-Charry, E. Machado, Pablo Ordejón +6 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Electronic and Structural Properties of Oxides #Force Microscopy Techniques and Applications #Molecular Junctions and Nanostructures #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.74.155123
4 pages 5 Figures
arxiv created 2006/06/27 · openalex publication_date 2006/10/25 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The experimental scanning tunneling microscopy (STM) images for the charge-density-wave (CDW) phase of the blue bronze Rb0.3MoO3 have been successfully explained on the basis of first-principles density functional theory calculations. Although the density of states near the Fermi level strongly concentrates in two of the three types of Mo atoms (MoII and MoIII), the STM measurement mostly probes the contribution of the uppermost O atoms of the surface, associated with the MoIO6 octahedra. In addition, it is found that the surface concentration of Rb atoms plays a key role in determining the surface nesting vector and hence, the periodicity of the CDW modulation. Significant experimental inhomogeneities of the \mathbitb* surface component of the wave vector of the modulation probed by STM are reported. The calculated changes in the surface nesting vector are consistent with the observed experimental inhomogeneities.