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- 1. 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)
- 2. Appl. Phys. Lett. 88, 182903 (2006) , “Effects of Al addition on the native defects in hafnia”, Q. Li, K. M. Koo, W. M. Lau, P. F. Lee, J. Y. Dai, Z. F. Hou, X. G. GongTwo occupied native defect bands are experimentally detected in pure HfO2. The density of states of band one in the middle of the band gap reduces drastically with the Al addition, while that of band two slightly above the valence-band maximum remains rather unaffected. We attribute the... (Read more)
- 3. Phys. Rev. B 74, 174101 (2006) , “First-principles study of the intrinsic defects in PbFCl”, Bo Liu, Zeming Qi, and Chaoshu ShiFirst-principles pseudopotential calculations have been performed to investigate intrinsic defects including vacancies, interstitials, antisite defects, as well as Schottky and Frenkel defects in PbFCl crystals. For the isolated vacancies and interstitials, their formation energies are critically... (Read more)
- 4. 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)
- 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)
- 6. J. Appl. Phys. 97, 053704 (2005) , “The role of nitrogen-related defects in high-k dielectric oxides: Density-functional studies”, J. L. Gavartin, A. L. Shluger, A. S. Foster, G. I. BersukerUsing ab initio density-functional total energy and molecular-dynamics simulations, we study the effects of various forms of nitrogen postdeposition anneal (PDA) on the electric properties of hafnia in the context of its application as a gate dielectric in field-effect transistors. We... (Read more)
- 7. Phys. Rev. B 66, 161202(R) (2002) , “Phosphorus and sulphur doping of diamond”, L. G. Wang and Alex ZungerPrevious calculations on n-type doping of diamond by P and S predicted that S has a shallower level and a higher solubility than P. Our first-principles calculations show that the opposite is true: Phosphorus impurity in diamond gives rise to a shallower donor level, and has a higher bulk solid... (Read more)
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