Skip to main content


eCommons@Cornell

eCommons@Cornell >
Cornell NanoScale Science & Technology Facility  >
Cornell NanoScale Facility Papers, Research and Monographs >

Please use this identifier to cite or link to this item: http://hdl.handle.net/1813/12293
Title: Ab initio investigation of phonon dispersion and anomalies in palladium
Authors: Stewart, Derek
Keywords: palladium
phonon dispersion
kohn anomaly
density functional theory
density functional perturbation theory
Quantum Espresso
Issue Date: 14-Apr-2008
Publisher: IOP Publishing Ltd and Deutsch Physikalische Gesellschaft
Citation: New Journal of Physics 10, 043025 (2008)
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 (DFPT). While several groups in the past have studied the acoustic properties of palladium, this is the first study to reproduce the full phonon dispersion and associated anomaly in the [110]-direction with high accuracy and no adjustable parameters. I will show that the [110] anomaly is a Kohn anomaly due to electron-phonon interactions and that paramagnons play no significant role in the [110] phonon dispersion.
URI: http://hdl.handle.net/1813/12293
Appears in Collections:Cornell NanoScale Facility Papers, Research and Monographs

Files in This Item:

File Description SizeFormat
ab_initio_investigation_of_phonon_dispersion_and_anomalies_in_palladium.pdf841.43 kBAdobe PDFView/Open

Refworks Export

Items in eCommons are protected by copyright, with all rights reserved, unless otherwise indicated.

 

© 2014 Cornell University Library Contact Us