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- 1. Phys. Rev. B 70, 235211 (2004) , “Structure and vibrational spectra of carbon clusters in SiC”, Alexander Mattausch, Michel Bockstedte, and Oleg PankratovThe electronic, structural, and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C- and 4H-SiC. The defects possess sizable dissociation energies and may be formed via condensation of carbon interstitials, e.g.,... (Read more)
- 2. Phys. Rev. B 73, 033204 (2006) , “Electrical characterization of metastable carbon clusters in SiC: A theoretical study”, A. Gali, N. T. Son, E. JanznFirst-principles calculations carried out in 3C- and 4H-SiC show that small metastable carbon clusters can be created in irradiated SiC. The metastable carbon clusters possess occupation levels in the p-type as well as in the n-type 4H-SiC. Depending on the... (Read more)
- 3. Phys. Rev. B 73, 161201(R) (2006) , “Thermally stable carbon-related centers in 6H-SiC: Photoluminescence spectra and microscopic models”, A. Mattausch, M. Bockstedte, O. Pankratov, J. W. Steeds, S. Furkert, J. M. Hayes, W. Sullivan, N. G. WrightRecent ab initio calculations [Mattausch et al., Phys. Rev. B 70, 235211 (2004)] of carbon clusters in SiC reveal a possible connection between the tricarbon antisite (C3)Si and the U photoluminescence center in 6H-SiC [Evans et al., Phys. Rev. B 66, 35204... (Read more)
- 4. Phys. Rev. Lett. 98, 015501 (2007) , “First-Principles Simulations of Boron Diffusion in Graphite”, I. Suarez-Martinez, A. A. El-Barbary, G. Savini, and M. I. HeggieBoron strongly modifies electronic and diffusion properties of graphite. We report the first ab initio study of boron interaction with the point defects in graphite, which includes structures, thermodynamics, and diffusion. A number of possible diffusion mechanisms of boron in graphite are... (Read more)
- 5. Phys. Rev. B 75, 115418 (2007) , “Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study”, Oleg V. Yazyev, Ivano Tavernelli, Ursula Rothlisberger, and Lothar HelmUnderstanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the nonequilibrium processes of radiation damage in... (Read more)
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