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- 1. Phys. Rev. B 75, 014102 (2007) , “First-principles study of vacancy formation in hydroxyapatite”, Katsuyuki Matsunaga and Akihide KuwabaraFirst-principles plane-wave calculations were performed for hydroxyapatite (HAp) in order to investigate the electronic structure and vacancy formation mechanisms. The HAp unit cell contains PO4 tetrahedra and OH groups formed by covalent P-O and H-O bonds. Ca ions play a role for... (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, 053511 (2006) , “Density functional theory study of deep traps in silicon nitride memories”, Max Petersen and Yakov RoizinUsing density functional theory, the interaction of hydrogen with a nitrogen vacancy in -Si3N4 is investigated. A single H atom was found to be energetically favorable over non- and doubly protonated vacancies. The traps composed of excess silicon and hydrogen have negative... (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. 88, 091912 (2006) , “Hydrogen-vacancy related defect in chemical vapor deposition homoepitaxial diamond films studied by electron paramagnetic resonance and cathodoluminescence”, N. Mizuochi, H. Watanabe, H. Okushi, S. Yamasaki, J. Niitsuma, T. SekiguchiHydrogen-vacancy related defect (H1) in chemical vapor deposition homoepitaxial diamond films has been investigated by electron paramagnetic resonance and cathodoluminescence. It is found that the concentration of H1 significantly decreases as the dilution... (Read more)
- 6. Phys. Rev. B 74, 193405 (2006) , “Role of charge in destabilizing AlH4 and BH4 complex anions for hydrogen storage applications: Ab initio density functional calculations”, A. J. Du, Sean C. Smith, and G. Q. LuNaAlH4 and LiBH4 are potential candidate materials for mobile hydrogen storage applications, yet they have the drawback of being highly stable and desorbing hydrogen only at elevated temperatures. In this letter, ab initio density functional theory calculations reveal... (Read more)
- 7. Phys. Rev. B 74, 174122 (2006) , “Lithium colloids and color center creation in electron-irradiated Li2NH observed by electron-spin resonance”, F. Beuneu, P. Vajda, Y. Nakamori, and S. OrimoWe have irradiated Li2NH powder with MeV electrons at room temperature and investigated the introduced defects with electron spin resonance. Conduction electron spin resonance indicates the presence of nanosize metallic Li colloids seen as a Lorentzian line with a g=2.0023 and a... (Read more)
- 8. Phys. Rev. B 74, 174120 (2006) , “Single-crystal silicon coimplanted by helium and hydrogen: Evolution of decorated vacancylike defects with thermal treatments”, C. Macchi, S. Mariazzi, G. P. Karwasz, R. S. Brusa, P. Folegati, S. Frabboni, and G. OttavianiSi p-type (100) samples were coimplanted at room temperature with He+ ions at 30 keV with a dose of 1×1016 ions/cm2 and successively with H+ ions at 24 keV with a dose of 1×1016 ions/cm2. A series of samples was... (Read more)
- 9. Phys. Rev. B 73, 115203 (2006) , “Thermal stability of gamma-irradiation-induced oxygen-deficient centers in silica”, S. Agnello and L. NuccioThe effects of isochronal thermal treatments on three -irradiation-induced point defects, named the E, ODC(II), and H(I) centers, are investigated in various types of commercial silica (a-SiO2). ODC(II) is investigated by means of photoluminescence spectroscopy,... (Read more)
- 10. 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)
- 11. Phys. Rev. B 71, 035213 (2005) , “Possibility for the electrical activation of the carbon antisite by hydrogen in SiC”, A. Gali, P. Deák, N. T. Son, and E. JanzénCalculations predict the carbon antisite to be the most abundant intrinsic defect in silicon carbide in a wide range of doping. The isolated carbon antisite is, however, optically and electronically inactive, therefore, difficult to observe by usual experimental techniques. However, CSi... (Read more)
- 12. Phys. Rev. B 69, 233202 (2004) , “Diffusion of hydrogen in perfect, p-type doped, and radiation-damaged 4H-SiC”, B. Aradi, P. Deák, A. Gali, N. T. Son, E. JanzénThe diffusion of interstitial atomic hydrogen in 4H-SiC was investigated theoretically, using the local density approximation of density functional theory. We have found that the diffusion barrier in the perfect crystal is 0.6 eV. Comparing this value with the calculated zero point vibration... (Read more)
- 13. Phys. Rev. B 69, 035205 (2004) , “Metastable and nonmetastable recombination-induced defect reactions involving a hydrogen complex with a silicon vacancy in SiC”, Yaroslav KoshkaThe nontrivial recombination-induced behavior of the well-known low-temperature photoluminescence of the hydrogen complex with a silicon vacancy (VSi-H) has been previously reported by different authors. It was known to be limited to the metastable quenching and/or growth. In this... (Read more)
- 14. Phys. Rev. Lett. 92, 135502 (2004) , “Hydrogen Incorporation in Diamond: The Vacancy-Hydrogen Complex”, C. Glover, M. E. Newton, P. M. Martineau, S. Quinn, D. J. TwitchenWe report the identification of the vacancy-hydrogen complex in single crystal diamond synthesized by chemical vapor deposition. The S = 1 defect is observed by electron paramagnetic resonance in the negative charge state. The hydrogen atom is bonded to one of the carbon atoms neighboring the... (Read more)
- 15. Phys. Rev. B 68, 085202 (2003) , “Physics and chemistry of hydrogen in the vacancies of semiconductors”, Bernadett Szûcs, Adam Gali, Zoltán Hajnal, Peter Deák, and Chris G. Van de WalleHydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds. Recently it was found that H in the carbon vacancy of SiC forms a three-center bond with two silicon neighbors in the vacancy, and... (Read more)
- 16. Phys. Rev. B 63, 245202 (2001) , “Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC”, B. Aradi, A. Gali, P. Deák, J. E. Lowther, N. T. Son, E. Janzén, W. J. ChoykeBased on ab initio density-functional calculations in supercells of 3C-SiC, the stable configurations of hydrogen and dihydrogen defects have been established. The calculated formation energies are used to give semiquantitative estimates for the concentration of hydrogen in SiC after chemical vapor... (Read more)
- 17. Physica B 302-303, 249-256 (2001) , “Hydrogen-Enhanced Clusterization of Intrinsic Defects and Impurities in Silicon”, B. N. Mukashev, Kh. A. Abdullin, Yu. V. Gorelkinskii, M. F. Tamendarov and S. Zh. TokmoldinFormation of intrinsic and impurity defect complexes in hydrogenated monocrystalline silicon is studied. Hydrogen was incorporated into samples by different ways: either by proton implantation at 80 and 300 K, or by annealing at 1250°C for 30–60 min in a sealed quartz ampoule containing... (Read more)
- 18. Mater. Sci. Eng. B 71, 249 (2000) , “New (S=1) EPR AA17 center in silicon — microplatelets or precursor of platelets?”, Yu. V. Gorelkinskii, Kh. A. Abdullin, B. N. Mukashev.New (S=1) EPR spectrum (labeled Si-AA17) is observed in irradiated high-purity hydrogen-contained silicon after annealing at ≥200°C. The AA17 defect has D3d symmetry with g=2.0028, g=2.0106; A(29Si)=175.0 MHz, A=89.0 MHz; and D=±33.6 MHz, D=±16.8 MHz. It is paramagnetic in a... (Read more)
- 19. Phys. Rev. B 61, 4659-4666 (2000) , “Identification of the Oxygen-Vacancy Defect Containing a Single Hydrogen Atom in Crystalline Silicon”, P. Johannesen, B. Bech Nielsen, J. R. Byberg.Float-zone and Czochralski-grown silicon crystals have been implanted with protons or deuterons at ?50 K. Electron paramagnetic resonance measurements reveal a new signal in the spectrum of the Czochralski-grown (oxygen-rich) material. This signal is strongly temperature dependent, displaying a... (Read more)
- 20. Phys. Rev. Lett. 83, 372 (1999) , “Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica”, Peter E. Blöchl and James H. StathisHydrogen-related defects in oxygen-deficient silica, representing the material of a thermal gate oxide, are analyzed using first-principles calculations. Energetics and charge-state levels of oxygen vacancies, hydrogen, and their complexes in the silica framework are mapped out. The neutral hydrogen... (Read more)
- 21. J. Non-Cryst. Solids 239, 16-48 (1998) , “Optically active oxygen-deficiency-related centers in amorphous silicon dioxide”, Linards SkujaThe spectroscopic properties, structure and interconversions of optically active oxygen-deficiency-related point defects in vitreous silica are reviewed. These defects, the E′-centers (oxygen vacancies with a trapped hole or 3-fold-coordinated silicons), different variants of diamagnetic... (Read more)GeO2 SiO2| EPR PL gamma-irradiation optical-spectroscopy| 0.5-1.0eV 1.0eV~ 1H 2.0eV~ 3.0eV~ 4.0eV~ 5.0eV~(larger) Chlorine E' E'-alpha E'-betha E'-delta E'-gamma Germanium H(I) H(II) Hydrogen ODC ODC(I) ODC(II) OHC Oxygen POR Silicon amorphous dangling-bond dielectric interstitial pair(=2) surface triplet vacancy | last update: Takahide Umeda
- 22. Phys. Rev. Lett. 79, 1507 (1997) , “Identification of the Silicon Vacancy Containing a Single Hydrogen Atom by EPR”, B. Bech Nielsen, P. Johannesen, P. Stallinga, K. Bonde Nielsen
- 23. J. Non-Cryst. Solids 179, 1-9 (1994) , “The many varieties of E′ centers: a review”, Robert A. WeeksThree varieties of E′ centers with a spin state, S = 1/2, and with a G-tensor, Gx Gy 2.0003, Gz 2.0018, were identified in the early reports on paramagnetic states in irradiated α-quartz. The atomic structure of two of these had an hydrogen ion (proton) in nearby sites and hence... (Read more)
- 24. Physica B 170, 155-167 (1991) , “Electron paramagnetic resonance of hydrogen in silicon ”, Yu.V. Gorelkinskii, N.N. Nevinnyi
- 25. Phys. Lett. A 99, 117 (1983) , “Low-Symmetry EPR Center in Hydrogen-Implanted Silicon”, Yu.V. Gorelkinskii, N.N. NevinnyiA new S = 1/2 EPR spectrum, labeled Si-AA2, arises from a negative-charge-state defect which has a low symmetry(C1). It is produced in crystalline silicon by hydrogen implantation at ≈20°C followed by annealing at ≈580°C and disappears completely at 700°C. The kinetics... (Read more)Si| EPR ion-implantation| 29Si AA2 C1 Hydrogen Si-H Vsi cluster(>3) p-type triclinic vacancy .inp files: Si/AA2/AA2.inp | last update: Takahide Umeda
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