Ab initio methods were used to investigate the properties of Pd as impurity in bulk SiC at five charged states within the framework of density functional theory using the local spin density approximation. It was found that Pd interstitials and substitutionals had similar energy to their intrinsic counterparts. In addition, Pd substitutes for a vacancy, di-vacancy, and tri-vacancy with similar energies. Pd diffused through SiC via an interstitial mechanism employing the tetrahedral sites and Pd could substitute for Si and C at positive charged states. Removing electrons (p-type doping) from SiC lowers the formation and migration energies of Pd defects in SiC for most configurations.

Ab initio Study of Palladium and Silicon Carbide. P.C.Schuck, D.Shrader, R.E.Stoller: Philosophical Magazine, 2011, 91[3], 458-67