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- 1. Phys. Rev. B 74, 235209 (2006) , “Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects”, A. F. Wright and N. A. ModineDensity-functional-theory calculations were performed for the unrelaxed +2 Si vacancy and +2 self-interstitial utilizing periodic boundary conditions and two different methods—the uniform background charge method and the local moment counter charge method—for circumventing the divergence... (Read more)
- 2. J. Appl. Phys. 99, 044105 (2006) , “Passivation of oxygen vacancy states in HfO2 by nitrogen”, K. Xiong, J. Robertson, and S. J. ClarkNitrogen is known to reduce leakage currents and charge trapping in high-dielectric-constant gate oxides such as HfO2. We show that this occurs because nitrogen, substituting for oxygen atoms next to oxygen vacancy sites, repels the occupied gap states due to the neutral and positively... (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. Appl. Phys. Lett. 88, 162107 (2006) , “Physical origin of threshold voltage problems in polycrystalline silicon/HfO2 gate stacks”, Dae Yeon Kim, Joongoo Kang, and K. J. ChangBased on theoretical calculations, we find that at p+ polycrystalline silicon (poly-Si)/HfO2 gates, Si interstitials are easily migrated from the electrode, forming HfSi bonds with a charge transfer to the electrode, and the resulting interface dipole raises the Fermi level... (Read more)
- 5. Appl. Phys. Lett. 86, 143507 (2005) , “First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high-k dielectrics”, N. Umezawa, K. Shiraishi, T. Ohno, H. Watanabe, T. Chikyow, K. Torii, K. Yamabe, K. Yamada, H. Kitajima, T. ArikadoThe atomistic effects of N atoms on the leakage current through HfO2 high-k gate dielectrics have been studied from first-principles calculations within the framework of a generalized gradient approximation (GGA). It has been found that the intrinsic effects of N atoms drastically... (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. Appl. Phys. Lett. 88, 201918 (2006) , “Diffusion of zinc vacancies and interstitials in zinc oxide”, Paul Erhart and Karsten AlbeThe self-diffusion coefficient of zinc in ZnO is derived as a function of the chemical potential and Fermi level from first-principles calculations. Density functional calculations in combination with the climbing image-nudged elastic band method are used in order to determine migration barriers for... (Read more)
- 8. 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)
- 9. 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)
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Updated at 2010-07-20 16:50:39
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