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Ab-initio investigation of phonon dispersion and anomalies in palladium | | Derek A. Stewart
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29 Jun 2006 | | Subject: | Materials Science | | Abstract: | 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 addition, I focus on the Kohn anomaly in the [110] direction and discuss how electron-phonon coupling in this direction could affect device properties. | | Source: | arXiv, cond-mat/0606767 | | Services: | Forum | Review | PDF | Favorites | |
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