Ab initio investigation of phonon dispersion and anomalies in palladium
Loading...
No Access Until
Permanent Link(s)
Other Titles
Author(s)
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.
Journal / Series
Volume & Issue
Description
Sponsorship
Calculations were performed on the Intel Cluster at the Cornell Nanoscale Facility which is part of the National Nanotechnology Infrastructure Network funded by the National Science Foundation.
Date Issued
2008-04-14
Publisher
IOP Publishing Ltd and Deutsch Physikalische Gesellschaft
Keywords
palladium; phonon dispersion; kohn anomaly; density functional theory; density functional perturbation theory; Quantum Espresso
Location
Effective Date
Expiration Date
Sector
Employer
Union
Union Local
NAICS
Number of Workers
Committee Chair
Committee Co-Chair
Committee Member
Degree Discipline
Degree Name
Degree Level
Related Version
Related DOI
Related To
Related Part
Based on Related Item
Has Other Format(s)
Part of Related Item
Related To
Related Publication(s)
Link(s) to Related Publication(s)
References
Link(s) to Reference(s)
Previously Published As
New Journal of Physics 10, 043025 (2008)
Government Document
ISBN
ISMN
ISSN
Other Identifiers
Rights
Rights URI
Types
article