Publication Type
Journal
Journal Name
Philosophical Magazine
Publication Date
Page Numbers
458 to 467
Volume
91
Issue
3
Abstract
Ab initio methods have been used to investigate the properties of Pd as impurity in bulk SiC
at five charge states within the framework of density functional theory using the local density spin
approximation. Pd interstitials and substitutionals have similar energy to their intrinsic counterparts.
In addition, Pd substitutes for a vacancy, di-vacancy, and tri-vacancy with similar energies. Pd will
also diffuse through SiC via an interstitial mechanism employing the tetrahedral sites and Pd can
substitute for Si and C at positive charge states. Removing electrons (p-type doping) from SiC lowers the formation and migration energies of Pd defects in SiC for most configurations.
