Ab-initio investigation of phonon dispersion and anomalies in palladium

Details Ab-initio investigation of phonon dispersion and anomalies in palladium Ab-initio investigation of phonon dispersion and anomalies in palladium

2006-06-29

arxiv.org/abs/cond-mat/0606767v2

New Journal of Physics, 10, 043025 (2008)

Physics

Condensed Matter

Materials Science

19 pages, preprint format, 7 figures, added new figures and discussion

Scientific paper

10.1088/1367-2630/10/4/043025

In recent years, palladium has proven to be a crucial component for devices ranging from nanotube field effect transistors to advanced hydrogen storage devices. In this work, I examine the phonon dispersion of fcc Pd using first principle calculations based on density functional perturbation theory. While several groups in the past have studied the acoustic properties of palladium, this is the first study to reproduce the phonon dispersion and associated anomaly with high accuracy and no adjustable parameters. In particular, I focus on the Kohn anomaly in the [110] direction.

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