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cond-mat.mtrl-sci2006
Predictions for the formation of new atomic chains in Mechanically Controllable Break Junction experiments
Lucas Fernandez-Seivane, Victor M. Garcia-Suarez, Jaime Ferrer
We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third, fourth and fifth-row transition metal atoms, as well as of the Gr…
cond-mat.mtrl-sci2001
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…