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Ab-initio investigation of phonon dispersion and anomalies in palladium
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.Comment: 19 pages, preprint format, 7 figures, added new figures and
discussio