Analysis of the Scanning Tunneling Microscopy Images of the Charge Density Wave Phase in Quasi-one-dimensional Rb0.3MoO3

The experimental STM images for the CDW phase of the blue bronze RbMoO3 have been successfully explained on the basis of first-principles DFT calculations. Although the density of states near the Fermi level strongly concentrates in two of the three types of Mo atoms Mo-II and Mo-III, the STM measurement mostly probes the contribution of the uppermost O atoms of the surface, associated with the Mo-IO6 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 b* surface component of the wavevector of the modulation, probed by STM, are reported. The calculated changes in the surface nesting vector are consistent with the observed experimental inhomogeneities.