Physics – Condensed Matter – Materials Science
Scientific paper
2006-06-27
Physics
Condensed Matter
Materials Science
4 pages 5 Figures
Scientific paper
10.1103/PhysRevB.74.155123
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.
Brun Christophe
Canadell Enric
Machado-Charry E.
Ordejon Pablo
Wang Ziqiang
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