Ab initio study of palladium and silicon carbide

Journal Article · Fri Dec 31 23:00:00 EST 2010 · Philosophical Magazine

DOI:https://doi.org/10.1080/14786435.2010.521528· OSTI ID:1024648

Schuck, Paul C ^[1]; Stoller, Roger E ^[1]; Shrader, David ^[2]

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1. ORNL
2. 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 Laboratory (ORNL)
• Sponsoring Organization: NE USDOE - Office of Nuclear Energy
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1024648
• Journal Information: Philosophical Magazine, Journal Name: Philosophical Magazine Journal Issue: 3 Vol. 91; ISSN 1478-6435
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHARGE STATES
DEFECTS
ELECTRONS
FUNCTIONALS
INTERSTITIALS
PALLADIUM
SILICON CARBIDES
SPIN