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- 1. 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)
- 2. Appl. Phys. Lett. 89, 142914 (2006) , “Defect passivation in HfO2 gate oxide by fluorine”, K. Tse and J. RobertsonThe authors have calculated that fluorine substituting for oxygen gives no gap states in HfO2. This accounts for the good passivation of oxygen vacancies by F seen experimentally. Bonding arguments are used to account for why F may be the most effective passivant in ionic oxides such as... (Read more)
- 3. Appl. Phys. Lett. 89, 082908 (2006) , “Negative oxygen vacancies in HfO2 as charge traps in high-k stacks”, J. L. Gavartin, D. Muñoz Ramo, A. L. Shluger, G. Bersuker, and B. H. LeeThe optical excitation and thermal ionization energies of oxygen vacancies in m-HfO2 are calculated using a non-local density functional theory with atomic basis sets and periodic supercell. The thermal ionization energies of negatively charged V and... (Read more)
- 4. Phys. Rev. B 74, 125203 (2006) , “Density functional theory of structural transformations of oxygen-deficient centers in amorphous silica during hole trapping: Structure and formation mechanism of the Egamma[prime]" align="middle"> center”, T. Uchino and T. YokoWe investigate the hole trapping process of a neutral oxygen vacancy in amorphous silicon dioxide (a-SiO2) using cluster calculations based on the density functional theory (DFT) method. We show that trapping a hole at a neutral oxygen vacancy leads to the formation of several... (Read more)
- 5. 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)
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Updated at 2010-07-20 16:50:39
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