Ab initio study of palladium and silicon carbide
Journal Article
·
· Philosophical Magazine
- ORNL
- University of Wisconsin, Madison
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.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Nuclear Energy (NE)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1024648
- Journal Information:
- Philosophical Magazine, Vol. 91, Issue 3; ISSN 1478--6435
- Country of Publication:
- United States
- Language:
- English
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