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- 1. Phys. Rev. B 75, 115206 (2007) , “Local-density-functional calculations of the vacancy-oxygen center in Ge”, A. Carvalho, R. Jones, J. Coutinho, V. J. B. Torres, S. Öberg, J. M. Campanera Alsina, M. Shaw, and P. R. BriddonWe carry out a comprehensive density-functional study of the vacancy-oxygen (VO) center in germanium using large H-terminated Ge clusters. The importance of a nonlinear core correction to account for the involvement of the 3d electrons in Ge-O bonds is discussed. We calculate the electrical... (Read more)
- 2. 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)
- 3. Appl. Phys. Lett. 87, 062105 (2005) , “Negative-U property of oxygen vacancy in cubic HfO2”, Y. P. Feng, A. T. L. Lim, M. F. LiOxygen vacancy in cubic HfO2 was investigated using first-principles calculation based on density functional theory and generalized gradient approximation. Five different charge states (V++, V+, V0, V, and... (Read more)
- 4. 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)
- 5. Phys. Rev. Lett. 93, 086102 (2004) , “Reaction of the Oxygen Molecule at the Si(100)–SiO2 Interface During Silicon Oxidation”, Angelo Bongiorno and Alfredo PasquarelloUsing constrained ab initio molecular dynamics, we investigate the reaction of the O2 molecule at the Si(100)SiO2 interface during Si oxidation. The reaction proceeds sequentially through the incorporation of the O2 molecule in a Si-Si bond and the... (Read more)
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Updated at 2010-07-20 16:50:39
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