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Analysis of the Scanning Tunneling Microscopy Images of the Charge Density Wave Phase in Quasi-one-dimensional Rb0.3MoO3
E. Machado-Charry, P. Ordejon, E. Canadell +2
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…
The strength of the radial-breathing mode in single-walled carbon nanotubes
M. Machon, S. Reich, H. Telg +3
We show by ab initio calculations that the electron-phonon coupling matrix element M of the radial breathing mode in single-walled carbon nanotubes depends strongly on tube chirali…
First-principles calculation of the band offset at BaO/BaTiO and SrO/SrTiO interfaces
Javier Junquera, Magali Zimmer, Pablo Ordejon +1
We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO and SrO/SrTiO nano…
ab inito local vibrational modes of light impurities in silicon
J. M. Pruneda, S. K. Estreicher, J. Junquera +2
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbita…