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- 1. Appl. Phys. A 67, 209 (1998) , “Silicon vacancies in 3C-SiC observed by positron lifetime and electron spin resonance”, A. Kawasuso, H. Itoh, N. Morishita, M. Yoshikawa, T. Ohshima, I. Nashiyama, S. Okada, H. Okumura, S. YoshidaPositron lifetime and electron spin resonance (ESR) measurements were performed for 1-MeV electronirradiated cubic silicon carbide (3C-SiC). From a comparison of the annealing behaviors of positron lifetime and ESR signal, we identified the annihilation of positrons localized at single-negative silicon vacancies. The positron lifetime at silicon vacancies was first determined experimentally to be 188|±|4 ps. This value agrees well with the theoretical positron lifetime for silicon vacancies [G. Brauer et al. Phys. Rev. B 54, 2512 (1996)]. The trapping coefficient of singlenegative silicon vacancies was also derived. (Read more)
- 2. Phys. Rev. B 72, 045219 (2005) , “Fluorine in Si: Native-defect complexes and the supression of impurity diffusion”, Giorgia M. Lopez, Vincenzo Fiorentini, Giuliana Impellizzeri, Salvatore Mirabella, Enrico NapolitaniThe transient enhanced diffusion of acceptor impurities severely affects the realization of ultrahigh doping regions in miniaturized Si-based devices. Fluorine codoping has been found to suppress this transient diffusion, but the mechanism underlying this effect is not understood. It has been proposed that fluorine-impurity or fluorine–native-defect interactions may be responsible. Here we clarify this mechanism combining first-principles theoretical studies of fluorine in Si and purposely designed experiments on Si structures containing boron and fluorine. The central interaction mechanism is the preferential binding of fluorine to Si-vacancy dangling bonds and the consequent formation of vacancy-fluorine complexes. The latter effectively act as traps for the excess self-interstitials that would normally cause boron transient enhanced diffusion. Instead, fluorine-boron interactions are marginal and do not play any significant role. Our results are also consistent with other observations such as native-defect trapping and bubble formation. (Read more)
- 3. Solid State Commun. 61, 199-202 (1987) , “An EPR study on a new triclinic symmetry defect in neutron-irradiated FZ-silicon”, Wu En, Wu Shu-xian, Mao Jin-Chang, Yan Mao-Xun, Qin Guo-gang
- 4. Phys. Rev. Lett. 96, 145501 (2006) , “Identification of the Carbon Antisite-Vacancy Pair in 4H-SiC”, T. Umeda, N. T. Son, J. Isoya, E. Janzn, T. Ohshima, N. Morishita, H. Itoh, A. Gali, M. BockstedteThe metastability of vacancies was theoretically predicted for several compound semiconductors alongside their transformation into the antisite-vacancy pair counterpart; however, no experiment to date has unambiguously confirmed the existence of antisite-vacancy pairs. Using electron paramagnetic resonance and first principles calculations we identify the SI5 center as the carbon antisite-vacancy pair in the negative charge state (CSiVC-) in 4H-SiC. We suggest that this defect is a strong carrier-compensating center in n-type or high-purity semi-insulating SiC. (Read more)SiC| ENDOR EPR Theory electron-irradiation optical-spectroscopy thermal-meas./anneal-exp.| -1 -2 1.0eV~ 13C 29Si C1h C3v Carbon Csi EI5/6 HEI1 HEI5/6 Nitrogen P6/7 SI5 Silicon Vc antisite bistable/metastable dangling-bond n-type pair(=2) semi-insulating vacancy .inp files: SiC/SI5_C1h SiC/SI5_80K SiC/SI5_100K | last update: Takashi Fukushima
- 5. Phys. Rev. Lett. 93, 245901 (2004) , “Ab Initio Calculations to Model Anomalous Fluorine Behavior”, Milan Diebel, Scott T. Dunhammplanted fluorine is observed to behave unusually in silicon, manifesting apparent uphill diffusion and reducing diffusion and enhancing activation of boron. In order to investigate fluorine behavior, we calculate the energy of fluorine defect structures in the framework of density functional theory. In addition to identifying the ground-state configuration and diffusion migration barrier of a single fluorine atom in silicon, a set of energetically favorable fluorine defect structures were found (FnVm). The decoration of vacancies and dangling silicon bonds by fluorine suggests that fluorine accumulates in vacancy-rich regions, which explains the fluorine redistribution behavior reported experimentally. (Read more)
- 6. Phys. Rev. Lett. 90, 155901 (2003) , “Fluorine in Silicon: Diffusion, Trapping, and Precipitation”, X. D. Pi, C. P. Burrows, P. G. ColemanThe effect of vacancies on the behavior of F in crystalline Si has been elucidated experimentally for the first time. With positron annihilation spectroscopy and secondary ion mass spectroscopy, we find that F retards recombination between vacancies (V) and interstitials (I) because V and I trap F to form complexes. F diffuses in the V-rich region via a vacancy mechanism with an activation energy of 2.12±0.08 eV. After a long annealing time at 700ºC, F precipitates have been observed by cross-section transmission electron microscopy which are developed from the V-type defects around the implantation range and the I-type defects at the end of range. (Read more)
- 7. Physica B 170, 155-167 (1991) , “Electron paramagnetic resonance of hydrogen in silicon ”, Yu.V. Gorelkinskii, N.N. Nevinnyi
- 8. Lattice Defects in Semiconductors 23, 1-22 (1975) , Institute of Physics, London , “EPR Studies of the Lattice Vacancy and Low-Temperature Damage Processes in Silocon”, G. D. Watkins.EPR studies of silicon irradiated at 20.4 K and 4.2 K by 1.5 MeV and 46 MeV electrons are described. In 46 MeV irradiations the dominant defects formed appear to be divavancies and other multiple defect aggregates which liberate vacancies throughout the anneal to room temperature as they reorder, recombine, etc. For 1.5 MeV irradiations group III atoms play a vital role in p- and n-type materials in trapping interstitials and stabilizing damage. Carbon and oxygen are not effective interstitial traps at these temperatures. Evidence of limited vacancy migration during irradiation is also cited. Two distinct excited configurations of vacancy-oxygen pairs are identified as precursors to A-centre formation in n-type silicon. The kinetics for their conversion to A-centres depends strongly upon the Fermi level as does the isolated vacancy migration energy whhich is measured to be 0.18 ± 0.02 eV for the V= charge state. The vacancy has four charge states, V+, V0, V- and V=. Kinetics for hole release from V+ reveals an activation barrier of 0.057 eV. The concentration of V+ at 20.4 K in boron-doped material indicates the corresponding donor level even closer to the band edge, approximately EV + 0.039 eV. Jahn-Teller energies for V0, V+, and V- are estimated from stress-alignment studies and confirmed to be large. Kinetics studies for reorientation from one Jahn-Teller distortion to another are also described for each charge state.
- 9. Phys. Rev. B 35, 1582 (1987) , “Electronic and Atomic Structure of the Boron-Vacancy Complex in Silicon”, M. Sprenger, R. van Kemp, E. G. Sieverts, and C. A. J. AmmerlaanIn electron-irradiated boron-doped silicon the electron paramagnetic resonance spectrum Si-G10 has been studied. Earlier this spectrum had tentatively been identified with a boron-vacancy complex in a next-nearest-neighbor configuration. With electron-nuclear double resonance the hyperfine and... (Read more)
- 10. Phys. Rev. B 13, 2511 (1976) , “EPR of a Trapped Vacancy in Boron-Doped Silicon”, G. D. Watkins.An S=1/2 EPR spectrum, labeled Si-G10, is tentatively identified as a lattice vacancy trapped by substitutional boron in silicon. It is produced in boron-doped vacuum floating-zone silicon by 1.5-MeV-electron irradiation at 20.4 K followed by an anneal at ? 180 K, where the isolated vacancy... (Read more)
- 11. phys. stat. sol. (a) 92, K53 (1985) , “Low Symmetry Centre in Silicon”, A. V. Dvurechenskii, V. V. Suprunchik.Investigation of the defect formation in heavily doped silicon irradiated by high dose of electrons have led to the discovery of new types of defects /1, 2/. The present note is the next one of this series. A new centre is investigated in p-type silicon irradiated by neutrons. (Read more)Si| EPR neutron-irradiation| A5 C1 H8 P3 P6 Sii Vsi interstitial p-type triclinic vacancy .inp files: Si/H8/H8.inp | last update: Takahide Umeda
- 12. 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
- 13. Phys. Rev. B 9, 4351-4361 (1974) , “EPR study of defects in neutron-irradiated silicon: Quenched-in alignment under <110>-uniaxial stress”, Young-Hoon Lee and James W. CorbettThe stress effect in an EPR study is first treated rigorously in terms of the piezospectroscopic tensor, taking account of the local symmetry of a defect. It is found that the degree of alignment (n?/n?) provides incisive information on the structure of a defect; in general, a... (Read more)
- 14. 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
- 15. Eur. Phys. J. Appl. Phys. 27, 13-19 (2004) , “Measurement of process-induced defects in Si sub-micron devices by combination of EDMR and TEM”, T. Umeda, A. Toda, Y. MochizukiProcess-induced defects are a serious issue for modern sub-micron Si LSIs. To characterize such defects, two different techniques are useful: electrically detected magnetic resonance (EDMR) and transmission electron microscope (TEM), which can detect small (point) and extended defects, respectively. We applied EDMR and TEM to the issue of defect-induced leakage currents in dynamic-random-access memory (DRAM) cells. For our DRAM samples (a 0.25- μm-rule series), although TEM showed no extended defects, EDMR successfully detected two types of point defects: V2+O x (Si divacancy-oxygen complexes) and larger Si vacancies (at least larger than V6). We confirmed that these defects are the source of DRAM leakage currents. The observed defects were formed by ion implantation processes, but were more thermally stable than those in bulk Si crystals. The origins of this enhanced stability are attributed to the presence of oxygen atoms and a strong mechanical strain in LSIs. To clarify the origin of the complicated strain in LSI structures, we can directly measure the local-strain distribution in DRAM samples by means of convergent-beam electron diffraction (CBED) using TEM, which provides us with a valuable hint for understanding the formation mechanism of process-induced defects. (Read more)
- 16. Phys. Rev. Lett. 7, 314 (1961) , “Silicon Divacancy and Its Direct Production by Electron Irradiation”, J. W. Corbett and G. D. WatkinsTo date two defects produced in radiation damage of silicon hava been identified.These defects are a vacancy-oxygeon pair and a vacancy-phosphorous pair. They were identified largely by their associated electron spin resonance spectra and have been labeled the Si-A and Si-E... (Read more)Si| EPR electron-irradiation| G6 Silicon pair(=2) vacancy .inp files: Si/V2+ | last update: Takashi Fukushima
- 17. Phys. Lett. A 125, 354 (1987) , “EPR Evidence of Helium-Oxygen-Vacancy Complexes in Crystalline Silicon”, Yu. V. Gorelkinskii, N. N. Nevinnyi and S. S. AjazbaevTwo new (S = 1) EPR spectra, labeled Si-AA7 and Si-AA8, arise from a helium-associated defect in crystalline silicon. Both are produced only in Czochralski-grown silicon by helium ion implantation at ≈ 20°C followed by annealing at ≈ 180°C and are stable to ≈... (Read more)Si| EPR| AA10 AA7 AA8 Helium vacancy .inp files: Si/V-He-O2 Si/AA10 Si/V-He-O1 | last update: Takeo Kitamura
- 18. Phys. Lett. A 110, 157 (1985) , “EPR of Neutral Vacancy-Helium Centers in Silicon”, Yu. V. Gorelkinskii, N. N. Nevinnyi and S. S. AjazbaevIn this letter we report the first observation by EPR of helium-associated defects in solid. Two new (S = 1) EPR spectra, labeled Si-AA5 and Si-AA6, arise from the association of helium and intrinsic defects in crystalline silicon. Both are produced by helium ion implantation at room temperature and... (Read more)
- 19. phys. stat. sol. (a) 86, 313 (1984) , “New EPR Defects in Si<Al>”, A. V. Dvurechenskii, B. P. Kashnikov, V. V. Suprunchik.Two new paramagnetic centres, labeled Si-H5 and Si-H6 are found in silicon containing aluminium (6 × 1017 to 5 × 1018 cm-3) and irradiated with high dose of 1 Me V electrons (up to 2 × 1020 cm-2). Spin-Hamiltonian constants of the Si-H5... (Read more)
- 20. Solid State Commun. 43, 41 (1982) , “The Neutral Divacancy in Silicon”, E. G. Sieverts, J. W. Corbett.Extended Hückel Theory calculations have been carried out on a cluster of silicon atoms to examine the relative stability of two configurations of the divacancy: (1) two vacancies on adjacent sites, i.e. the "normal" divacancy configuration; and (2) two vacancies separated by two... (Read more)
- 21. Solid State Commun. 28, 221 (1978) , “On the Production of Paramagnetic Defects in Silicon by Electron Irradiation”, E. G. Sieverts, S. H. Muller and C. A. J. AmmerlaanMonocrystalline silicon samples of different impurity contents have been irradiated with 1.5 MeV electrons in order to produce divacancies in their negative charge state. In these samples different combinations of defects have been observed with electron paramagnetic resonance. The conditions for... (Read more)
- 22. Phys. Lett. A 60, 55 (1977) , “Oxygen-vibrational bands in irradiated silicon*1”, Y. H. Lee, J. C. Corelli, J. W. Corbett.A correlation is made between the EPR spectra and the IR absorption bands for the known multivacancy-oxygen complexes in irradiated silicon. (Read more)
- 23. Solid State Commun. 16, 171 (1975) , “On the Role of Defect Charge State in the Stability of Point Defects in Silicon”, L. C. Kimerling, H. M. DeAngelis, J. W. Diebold.Defect annealing in 1-MeV electron-irradiated, phosphorus-doped silicon is studied. Charge state effects are explored directly using a p-n junction structure. A defect state which is associated with the E center (phosphorus-vacancy pair) is found to disappear at approximately 150°C with an... (Read more)
- 24. Radiat. Eff. 15, 77 (1972) , “New EPR Spectra in Neutron-Irradiated Silicon”, Y. H. Lee, Y. M. Kim, J. W. Corbett.Six new EPR spectra are reported which are apparently due to intrinsic defects created in the neutron-irradiation and, in some cases, annealing of silicon. In addition a spectrum similar to, but distinct from, that due to the vacancy-phosphorus center is reported. Some tentative defect models are discussed to emphasize the features of the spectra, but more detailed studies are required to establish the identity of the giving rise to these spectra.
- 25. Radiation Damage in Semiconductors 97-113 (1965) , Dunod, Paris , “A Review of EPR Studies in Irradiated Silicon”, G. D. Watkins.1. INTRODUCTION (p.97): 2. THE EPR EXPERIMENT (p.97): 3. RESULTS (p.99): A. The lattice Vacancy (p.99), B. Vacancies Trapped by Other Defects (p.102), C. Vacancy Motion (p.103), D. Interstitial Defects (p.103), E. Other Spectra (p.105), 4. SUMMARY AND CONCLUSION (p.110): 5.ACKNOWLEDGMENTS (p.110):
- 26. J. Phys. Soc. Jpn. sppl. II, 18, 22 (1963) , “An EPR Study of the Lattice Vacancy in Silicon”, G. D. Watkins.An EPR spectrum is observed in silicon which is identified as arising from the isolated lattice vacancy. It is observed in p-type silicon which has been irradiated in situ at~40ºK by 1.5 Mev electrons. A simple molecular orbital treatment of the vacancy is outlined which describes many of the features of the spectrum and predicts the observed anisotrophy as resulting from a Jahn-Teller distortion. Studies of the disappearance of the vacancy vs anneal are described and interpreted in terms of long range migration of the vacancy and subsequent trapping by other defects. The activation energy for vacancy motion is determined to be 0.33±.03 ev in p-type material. Further study is required in n-type silicon before an unambiguous interpretation of the emergence of vacancy-impurity pairs can be made.
- 27. phys. stat. sol. (b) 245, 1298-1314 (2008) , “EPR identification of intrinsic defects in SiC”, J. Isoya, T. Umeda, N. Mizuochi, N. T. Son, E. Janzen, T. OhshimaThe structure determination of intrinsic defects in 4H-SiC, 6H-SiC, and 3C-SiC by means of EPR is based on measuring the angular dependence of the 29Si/13C hyperfine (HF) satellite lines, from which spin densities, sp-hybrid ratio, and p-orbital direction can be determined over... (Read more)Si SiC diamond| EPR Theory electron-irradiation thermal-meas./anneal-exp.| +1 -1 0(neutral) 1.0eV~ 13C 29Si C1h C3v Carbon Csi D2d EI5/6 HEI1 HEI9/10 P6/7 Silicon T1 Td Tv2a V1/2/3 Vc Vsi antisite dangling-bond mono(=1) motional-effect n-type p-type pair(=2) quartet semi-insulating spin-relaxation triplet vacancy .inp files: SiC/Baranov/Baranov_g.inp SiC/EI5_C1h/5.inp SiC/EI5_C3v/5.inp SiC/EI6_RT/6.inp SiC/HEI10/HEI10a.inp SiC/HEI10/HEI10b.inp SiC/HEI1_C1h/1.inp SiC/HEI9/HEI9a.inp SiC/HEI9/HEI9b.inp SiC/SI5_C1h/4.inp SiC/Ky2/Ky2.inp SiC/Tv2a/Main.INP SiC/Vsi-_II_4H/Main.INP SiC/Vsi-_II_6H/Main.INP SiC/Vsi-_I_4H/Main.INP SiC/Vsi-_I_6H/Main.INP | last update: Takahide Umeda
- 28. phys. stat. sol. (b) 210, 13 (1999) , “Neutral Vacancies in Group-IV Semiconductors”, A. Zywietz, J. Furthmüller, F. BechstedtAb initio plane-wave-supercell calculations are performed for the neutral monovacancies in silicon, silicon carbide and diamond using ultrasoft non-normconserving Vanderbilt pseudopotentials. We study the structure, the energetics and the single-particle energy spectrum. The local symmetry, the... (Read more)
- 29. Phys. Rev. B 75, 245202 (2007) , “Identification of positively charged carbon antisite-vacancy pairs in 4H-SiC”, T. Umeda, J. Ishoya, T. Ohshima, N. Morishita, H. Itoh, and A. GaliAn antisite-vacancy pair and a monovacancy are a set of fundamental stable and/or metastable defects in compound semiconductors. Theory predicted that carbon antisite-vacancy pairs would be much more stable in p-type SiC than silicon vacancies and that they would be a common defect. However,... (Read more)
- 30. Appl. Phys. Lett. 85, 1538 (2004) , “Observation of fluorine-vacancy complexes in silicon”, P. J. Simpson, Z. Jenei, P. Asoka-Kumar, R. R. Robison, M. E. LawWe show direct evidence, obtained by positron annihilation spectroscopy, for the complexing of fluorine with vacancies in silicon. Both float zone and Czochralski silicon wafers were implanted with 30 keV fluorine ions to a fluence of 2×1014 ions/cm2, and studied in the... (Read more)
- 31. J. Appl. Phys. 102, 013530 (2007) , “Fluorine-vacancy complexes in Si-SiGe-Si structures”, D. A. Abdulmalik, P. G. Coleman, H. A. W. El Mubarek, and P. AshburnFluorine-vacancy (FV) complexes have been directly observed in the Si0.94Ge0.06 layer in a Si-SiGe-Si structure, using variable-energy positron annihilation spectroscopy (VEPAS). These complexes are linked to the significant reduction of boron diffusion in the SiGe layer via... (Read more)
- 32. Phys. Rev. Lett. 98, 265502 (2007) , “Monovacancy and Interstitial Migration in Ion-Implanted Silicon”, P. G. Coleman and C. P. BurrowsThe migration of monovacancies (V0) and self-interstitials (I) has been observed in ion-implanted low-doped float-zone silicon by variable-energy positron annihilation spectroscopy. V0 and I were created by the in situ implantation of ~20 keV... (Read more)
- 33. Phys. Rev. Lett. 98, 185501 (2007) , “Enhanced Ductile Behavior of Tensile-Elongated Individual Double-Walled and Triple-Walled Carbon Nanotubes at High Temperatures”, J. Y. Huang, S. Chen, Z. F. Ren, Z. Wang, K. Kempa, M. J. Naughton, G. Chen, and M. S. DresselhausWe report exceptional ductile behavior in individual double-walled and triple-walled carbon nanotubes at temperatures above 2000 °C, with tensile elongation of 190% and diameter reduction of 90%, during in situ tensile-loading experiments conducted inside a high-resolution transmission... (Read more)
- 34. Phys. Rev. Lett. 98, 146403 (2007) , “Evidence for an Oxygen Diffusion Model for the Electric Pulse Induced Resistance Change Effect in Transition-Metal Oxides”, Y. B. Nian, J. Strozier, N. J. Wu, X. Chen, and A. IgnatievElectric-pulse induced resistance hysteresis switching loops for Pr0.7Ca0.3MnO3 perovskite oxide films were found to exhibit an additional sharp “shuttle tail” peak around the negative pulse maximum for films deposited in an oxygen-deficient ambient. The... (Read more)
- 35. Phys. Rev. Lett. 98, 115503 (2007) , “Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO3: LDA+U Study”, Do Duc Cuong, Bora Lee, Kyeong Mi Choi, Hyo-Shin Ahn, Seungwu Han, and Jaichan LeeWe find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO3, a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy... (Read more)
- 36. 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)
- 37. 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)
- 38. Phys. Rev. B 75, 115205 (2007) , “Stability of I3 complexes in III-V compound semiconductors by tight-binding molecular dynamics”, G. Zollo and F. GalaIntrinsic interstitials in GaAs are known to have a large formation energy that makes their concentration almost negligible in as-grown materials. However, interstitials must be explicitly considered in implanted GaAs where collision cascades, induced by the energetic ions, produce a large amount of... (Read more)
- 39. Phys. Rev. B 74, 245420 (2006) , “Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubes: Atomistic simulations”, J. Kotakoski, A. V. Krasheninnikov,, and K. NordlundThe presence of vacancy clusters in carbon nanotubes has been assumed to explain the formation of carbon peapods and the difference between the experimentally measured and theoretical fracture strength of nanotubes. We use atomistic simulations at various levels of theory to study the... (Read more)
- 40. Phys. Rev. B 74, 245411 (2006) , “Vacancy defects and the formation of local haeckelite structures in graphene from tight-binding molecular dynamics”, Gun-Do Lee, C. Z. Wang, Euijoon Yoon, Nong-Moon Hwang, and K. M. HoThe dynamics of multivacancy defects in a graphene layer is investigated by tight-binding molecular dynamics simulations and by first principles calculation. The simulations show that four single vacancies in the graphene layer first coalesce into two double vacancies, each consisting of a... (Read more)
- 41. 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)
- 42. Phys. Rev. B 74, 235208 (2006) , “Theoretical study of the magnetism of Mn-doped ZnO with and without defects”, D. Iuan, B. Sanyal, and O. ErikssonWe calculate the exchange interaction parameters of a classical Heisenberg Hamiltonian for Mn-doped ZnO (Mn concentration between 5% and 20%) by an ab initio Korringa-Kohn-Rostoker coherent-potential-approximation method in the framework of density functional theory. A weak antiferromagnetic... (Read more)
- 43. Phys. Rev. B 74, 235207 (2006) , “Vacancy-enhanced ferromagnetism in Fe-doped rutile TiO2”, Jun Chen, Paul Rulis, Lizhi Ouyang, S. Satpathy, and W. Y. ChingBased on a series of supercell density functional calculations of Fe-doped TiO2 both with and without O vacancy (VO), we show that VO plays an important role in determining the magnetic properties of the dilute magnetic semiconductors (DMS). Without... (Read more)
- 44. Phys. Rev. B 74, 214109 (2006) , “Inversion of defect interactions due to ordering in Sr1−3x/2LaxTiO3 perovskites: An atomistic simulation study”, B. S. Thomas, N. A. Marks, and Peter HarrowellSr1−3x/2LaxTiO3 perovskites exhibit large variations in radiation resistance and A-site vacancy ordering, depending on x and thermal history. In this study we use a combination of ab initio and classical simulation techniques... (Read more)
- 45. Phys. Rev. B 74, 144432 (2006) , “Role of defects in ferromagnetism in Zn1−xCoxO: A hybrid density-functional study”, C. H. PattersonExperimental studies of Zn1−xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p- or n-type doping of Zn1−xCoxO can change its magnetic... (Read more)
- 46. Phys. Rev. B 74, 165404 (2006) , “Density functional study of gold atoms and clusters on a graphite (0001) surface with defects”, Jaakko Akola and Hannu HäkkinenAdsorption of gold atoms and clusters (N=6) on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three... (Read more)
- 47. Phys. Rev. B 74, 161203(R) (2006) , “Room-temperature manipulation and decoherence of a single spin in diamond”, R. Hanson, O. Gywat, and D. D. AwschalomWe report on room-temperature coherent manipulation of the spin of a single nitrogen-vacancy center in diamond and a study of its coherence as a function of magnetic field. We use magnetic resonance to induce Rabi nutations and apply a Hahn spin echo to remove the effect of low-frequency dephasing.... (Read more)
- 48. Phys. Rev. B 74, 174407 (2006) , “Superexchange in dilute magnetic dielectrics: Application to (Ti,Co)O2”, K. Kikoin and V. FleurovWe extend the model of ferromagnetic superexchange in dilute magnetic semiconductors to the ferromagnetically ordered highly insulating compounds (dilute magnetic dielectrics). The intrinsic ferromagnetism without free carriers is observed in oxygen-deficient films of anatase TiO2 doped... (Read more)
- 49. 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)
- 50. 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)
- 51. Phys. Rev. Lett. 98, 216803 (2007) , “High Mobility in LaAlO3/SrTiO3 Heterostructures: Origin, Dimensionality, and Perspectives”, G. Herranz, M. Basletić, M. Bibes, C. Carrétéro, E. Tafra, E. Jacquet, K. Bouzehouane, C. Deranlot, A. Hamzić, J.-M. Broto, A. Barthélémy, and A. FertWe have investigated the dimensionality and origin of the magnetotransport properties of LaAlO3 films epitaxially grown on TiO2-terminated SrTiO3(001) substrates. High-mobility conduction is observed at low deposition oxygen pressures... (Read more)
- 52. Phys. Rev. Lett. 98, 196802 (2007) , “Origin of Charge Density at LaAlO3 on SrTiO3 Heterointerfaces: Possibility of Intrinsic Doping”, Wolter Siemons, Gertjan Koster, Hideki Yamamoto, Walter A. Harrison, Gerald Lucovsky, Theodore H. Geballe, Dave H. A. Blank, and Malcolm R. BeasleyAs discovered by Ohtomo and Hwang, a large sheet charge density with high mobility exists at the interface between SrTiO3 and LaAlO3. Based on transport, spectroscopic, and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies... (Read more)
- 53. Phys. Rev. B 74, 155204 (2006) , “Vibronic spectrum of c-BN measured with cathodoluminescence”, C. Manfredotti, R. Cossio, A. Lo Giudice, E. Vittone, and F. FizzottiAn extended vibronic spectrum (up to six phonon replicas) has been measured by low temperature cathodoluminescence in pure c-BN microcrystalline samples obtained by high temperature high pressure method. The zero phonon line, found at 3.573 eV, should be connected to a center identified... (Read more)
- 54. Phys. Rev. B 74, 153403 (2006) , “Doping and the unique role of vacancies in promoting the magnetic ground state in carbon nanotubes and C60 polymers”, Antonis N. Andriotis, R. Michael Sheetz, and Madhu MenonThe role of various types of defects in establishing the magnetic properties of the C60-based polymers and the single-wall carbon nanotubes is investigated. Comparing the role of carbon vacancies, and that of substitutional impurity atoms X (X=N, B, O, Si, P, and S) in... (Read more)
- 55. 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)
- 56. Phys. Rev. B 74, 184117 (2006) , “Ab initio thermodynamic properties of point defects and O-vacancy diffusion in Mg spinels”, Zbigniew odziana and Jacek PiechotaWe report ab initio plane wave density functional theory studies of thermodynamic properties of isolated cation substitutions and oxygen vacancies in magnesium spinel, MgAl2O4. The formation enthalpy of Ca, Cu, and Zn substitutions of Mg cation indicate that transition... (Read more)
- 57. Phys. Rev. B 75, 195208 (2007) , “Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium”, C. Janke, R. Jones, S. Öberg, and P. R. BriddonLarge vacancy clusters, or voids, formed during crystal growth have been reported in Ge. The divacancy is a precursor to such clusters, and is believed to be stable up to 150 or 180 °C. It is also believed to form in Ge irradiated at room temperature where single vacancies are mobile. Density... (Read more)
- 58. Phys. Rev. B 75, 193409 (2007) , “Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations”, M. S. Si and D. S. XueWe use ab initio methods to calculate the magnetic properties of vacancies in a graphitic boron nitride sheet (g-BN). By applying a full spin-polarized description to the system, we demonstrate that the nitrogen vacancy (VN) or the boron vacancy (VB)... (Read more)
- 59. Phys. Rev. B 75, 193201 (2007) , “Compensating point defects in 4He+-irradiated InN”, F. Tuomisto, A. Pelli, K. M. Yu, W. Walukiewicz, and W. J. SchaffWe use positron annihilation spectroscopy to study 2 MeV 4He+-irradiated InN grown by molecular-beam epitaxy and GaN grown by metal-organic chemical-vapor deposition. In GaN, the Ga vacancies act as important compensating centers in the irradiated material, introduced at a... (Read more)
- 60. Phys. Rev. B 75, 144404 (2007) , “Ferromagnetism in Fe-doped ZnO nanocrystals: Experiment and theory”, Debjani Karmakar, S. K. Mandal, R. M. Kadam, P. L. Paulose, A. K. Rajarajan, T. K. Nath, A. K. Das, I. Dasgupta, and G. P. DasFe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic transition temperature above 450 K with a low-temperature... (Read more)
- 61. Phys. Rev. B 75, 144103 (2007) , “Multiscale modeling of point defects in Si-Ge(001) quantum wells”, B. Yang and V. K. TewaryA computationally efficient hybrid Green's function (GF) technique is developed for multiscale modeling of point defects in a trilayer lattice system that links seamlessly the length scales from lattice (subnanometers) to continuum (bulk). The model accounts for the discrete structure of the lattice... (Read more)
- 62. Phys. Rev. B 75, 144102 (2007) , “Theoretical investigation of nitrogen substitution in cubic zirconia”, Thomas BredowNitrogen substitution of oxygen ions in cubic zirconia was studied theoretically at density functional level. Nitrogen contents of 12.5 and 3.1% were studied with Zr8O16−mN2 and Zr32O64−mN2 supercells. For... (Read more)
- 63. Phys. Rev. B 75, 134106 (2007) , “Exact linear response of reacting thermal defects driven by creation processes”, C. P. FlynnThe exact, linear response at steady state is calculated for reacting, but otherwise noninteracting, thermal defects driven by defect creation processes. The theory applies to vacancies and interstitials in the bulk, or to adatoms and advacancies on surface terraces. A wide variety of possible... (Read more)
- 64. Phys. Rev. B 75, 014111 (2007) , “Effects of vacancies on the properties of disordered ferroelectrics: A first-principles study”, L. Bellaiche, Jorge Íñiguez, Eric Cockayne, and B. P. BurtonA first-principles-based model is developed to investigate the influence of lead vacancies on the properties of the disordered Pb(Sc1/2Nb1/2)O3 (PSN) ferroelectric. Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy... (Read more)
- 65. 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)
- 66. Phys. Rev. B 75, 035211 (2007) , “Self- and foreign-atom diffusion in semiconductor isotope heterostructures. II. Experimental results for silicon”, H. Bracht, H. H. Silvestri, I. D. Sharp, and E. E. HallerWe report the diffusion of boron, arsenic, and phosphorus in silicon isotope multilayer structures at temperatures between 850 °C and 1100 °C. The diffusion of all dopants and self-atoms at a given temperature is modeled with the same setting of all native-point-defect-related parameters.... (Read more)
- 67. Phys. Rev. Lett. 98, 045501 (2007) , “Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides”, Stephan Lany and Alex ZungerExisting defect models for In2O3 and ZnO are inconclusive about the origin of conductivity, nonstoichiometry, and coloration. We apply systematic corrections to first-principles calculated formation energies ΔH, and validate our theoretical defect model against... (Read more)
- 68. Phys. Rev. B 75, 085208 (2007) , “Clustering of vacancy defects in high-purity semi-insulating SiC”, R. Aavikko, K. Saarinen, F. Tuomisto, B. Magnusson, N. T. Son, and E. JanzénPositron lifetime spectroscopy was used to study native vacancy defects in semi-insulating silicon carbide. The material is shown to contain (i) vacancy clusters consisting of four to five missing atoms and (ii) Si-vacancy-related negatively charged defects. The total open volume bound to the... (Read more)
- 69. Phys. Rev. Lett. 98, 095901 (2007) , “Experimental Evidence of the Vacancy-Mediated Silicon Self-Diffusion in Single-Crystalline Silicon”, Yasuo Shimizu, Masashi Uematsu, and Kohei M. ItohWe have determined silicon self-diffusivity at temperatures 735–875 °C based on the Raman shift of longitudinal optical phonon frequencies of diffusion annealed 28Si/30Si isotope superlattices. The activation enthalpy of 3.6 eV is obtained in such low temperature... (Read more)
- 70. Phys. Rev. Lett. 97, 226401 (2006) , “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)”, Magnus Hedström, Arno Schindlmayr, Günther Schwarz, and Matthias SchefflerWe propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at... (Read more)
- 71. Appl. Phys. Lett. 87, 022903 (2005) , “Electron spin resonance investigation of oxygen-vacancy-related defects in BaTiO3 thin films”, V. V. Laguta, A. M. Slipenyuk, I. P. Bykov, M. D. Glinchuk, M. Maglione, D. Michau, J. Rosa, L. JastrabikThe Ti3+ center, based on a regular Ti site perturbed by an oxygen vacancy (VO), is identified by electron spin resonance (ESR) in textured BaTiO3 films. The center shows tetragonal symmetry along cubic 100 axes with g-factors: g=1.997,... (Read more)
- 72. Phys. Rev. B 73, 235213 (2006) , “Donor-vacancy complexes in Ge: Cluster and supercell calculations”, J. Coutinho, S. Öberg, V. J. B. Torres, M. Barroso, R. Jones, and P. R. BriddonWe present a comprehensive spin-density functional modeling study of the structural and electronic properties of donor-vacancy complexes (PV, AsV, SbV, and BiV) in Ge crystals. Special attention is paid to spurious results which are related to the choice of the boundary... (Read more)
- 73. Appl. Phys. Lett. 88, 091919 (2006) , “Calculation of deep carrier traps in a divacancy in germanium crystals”, J. Coutinho, V. J. B. Torres, R. Jones, A. Carvalho, S. berg, P. R. BriddonWe present an ab initio density functional study on the electronic structure and electrical properties of divacancies in Ge. Although suffering essentially different Jahn-Teller distortions when compared to the analogous defect in Si, the relative location of the electrical levels in the gap... (Read more)
- 74. Z. Physik B 23, 171-181 (1976) , “Intrinsic Defects in Electron Irradiated Zinc Oxide”, B. Schallenberge, A. Hausmann
- 75. Appl. Phys. Lett. 90, 072502 (2007) , “Effect of oxygen vacancies on spin-dependent tunneling in Fe/MgO/Fe magnetic tunnel junctions”, J. P. Velev, K. D. Belashchenko, S. S. Jaswal, and E. Y. TsymbalFirst-principles calculations based on density functional theory are used to elucidate the effect of O vacancies, forming F centers, on spin-dependent tunneling in Fe/MgO/Fe(001) magnetic tunnel junctions. O vacancies produce occupied localized s states and unoccupied resonant p... (Read more)
- 76. J. Appl. Phys. 101, 023515 (2007) , “He induced nanovoids for point-defect engineering in B-implanted crystalline Si”, E. Bruno, S. Mirabella, F. Priolo, E. Napolitani, C. Bongiorno, and V. RaineriIn this paper we present a systematic study on the formation of He ion implantation induced nanovoids in Si and how they influence the self-interstitial (Is) supersaturation, thus affecting the diffusion and electrical activation of implanted boron in crystalline silicon. We implanted He ions... (Read more)
- 77. Phys. Rev. B 75, 045211 (2007) , “Ab initio supercell calculations on aluminum-related defects in SiC”, A. Gali, T. Hornos, N. T. Son, E. Janzén, and W. J. ChoykeAb initio supercell calculations of the binding energies predict complex formation between aluminum and carbon interstitials in SiC. In high-energy implanted SiC aluminum acceptor can form very stable complexes with two carbon interstitials. We also show that carbon vacancy can be attached to... (Read more)
- 78. Phys. Rev. B 75, 045210 (2007) , “Positron trapping kinetics in thermally generated vacancy donor complexes in highly As-doped silicon”, K. Kuitunen, K. Saarinen, and F. TuomistoWe have measured positron lifetime and Doppler broadening in highly As-doped silicon containing thermally generated V-As3 defect complexes (vacancy is surrounded by three arsenic atoms). We observe positron detrapping from the V-As3 defect complex and determine... (Read more)
- 79. Phys. Rev. B 74, 235201 (2006) , “Annealing of multivacancy defects in 4H-SiC”, W. E. Carlos, N. Y. Garces, E. R. Glaser, and M. A. FantonThe annealing behavior of defects observed in electron paramagnetic resonance (EPR) and photoluminescence (PL) is discussed. We consider the divacancy (the P6/P7 EPR centers) and a previously unreported EPR center that we suggest is a VC-VSi-VC... (Read more)
- 80. Appl. Phys. Lett. 89, 262904 (2006) , “Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments”, Peter Broqvist and Alfredo PasquarelloThe authors calculate energy levels associated with the oxygen vacancy in monoclinic HfO2 using a hybrid density functional which accurately reproduces the experimental band gap. The most stable charge states are obtained for varying Fermi level in the HfO2 band gap. To compare... (Read more)
- 81. Appl. Phys. Lett. 89, 262112 (2006) , “Identification of oxygen and zinc vacancy optical signals in ZnO”, T. Moe Børseth, B. G. Svensson, A. Yu. Kuznetsov, P. Klason, Q. X. Zhao, and M. WillanderPhotoluminescence spectroscopy has been used to study single crystalline ZnO samples systematically annealed in inert, Zn-rich and O-rich atmospheres. A striking correlation is observed between the choice of annealing ambient and the position of the deep band emission (DBE) often detected in ZnO. In... (Read more)
- 82. J. Appl. Phys. 100, 113725 (2006) , “Light- and bias-induced metastabilities in Cu(In,Ga)Se2 based solar cells caused by the (VSe-VCu) vacancy complex”, Stephan Lany and Alex ZungerWe investigate theoretically light- and bias-induced metastabilities in Cu(In,Ga)Se2 (CIGS) based solar cells, suggesting the Se–Cu divacancy complex (VSe-VCu) as the source of this hitherto puzzling phenomena. Due to its amphoteric nature, the... (Read more)
- 83. J. Appl. Phys. 100, 113519 (2006) , “Void growth during thermal decomposition of silicon oxide layers studied by low-energy electron microscopy”, H. Hibino, M. Uematsu, and Y. WatanabeLow-energy electron microscopy (LEEM) has been used to investigate void growth during thermal decomposition of 1–2-nm-thick silicon oxide on Si substrates. Real-time LEEM observations clarify that the void size (square root of the void area) grows linearly with time. The temperature dependence... (Read more)
- 84. J. Appl. Phys. 100, 113513 (2006) , “Theoretical study of nitrogen-doping effects on void formation processes in silicon crystal growth”, Hiroyuki Kageshima, Akihito Taguchi, and Kazumi WadaNitrogen-doping effects in silicon crystal growth have been theoretically studied using thermodynamical simulation based on first-principles calculation results. The results show that the densities of various complexes are determined in the balance between the enthalpy effects and the entropy... (Read more)
- 85. Appl. Phys. Lett. 89, 191903 (2006) , “Vacancy self-trapping during rapid thermal annealing of silicon wafers”, Thomas A. Frewen and Talid SinnoThe density and spatial distribution of oxide precipitates within a crystalline silicon wafer is of paramount importance for microelectronic device yield. In this letter, the authors show how the formation of previously unconsidered, very small vacancy aggregates can explain macroscopic spatial... (Read more)
- 86. Appl. Phys. Lett. 89, 202904 (2006) , “Effects of O vacancies and C doping on dielectric properties of ZrO2: A first-principles study”, Gargi Dutta, K. P. S. S. Hembram, G. Mohan Rao, and Umesh V. WaghmareThe authors determine electronic properties, structural stability, and dielectric response of zirconia (ZrO2) with oxygen vacancies (O vacancies) and carbon doping (C doping) using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis.... (Read more)
- 87. Phys. Rev. B 74, 205208 (2006) , “Formation energies, binding energies, structure, and electronic transitions of Si divacancies studied by density functional calculations”, R. R. Wixom and A. F. WrightAtomic configurations, formation energies, electronic transition energies, and binding energies of the silicon divacancy in the +1, 0, −1, and −2 charge states were obtained from density functional theory calculations. The calculations were performed using the local density approximation... (Read more)
- 88. Phys. Rev. B 74, 205207 (2006) , “Charge-dependent migration pathways for the Ga vacancy in GaAs”, Fedwa El-Mellouhi, Norm, and MousseauUsing a combination of the local-basis ab initio program SIESTA and the activation-relaxation technique we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are found to diffuse to the second neighbor using two different mechanisms, as well as to the first and fourth... (Read more)
- 89. 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)
- 90. Phys. Rev. B 74, 165116 (2006) , “Density-functional-theory calculations for the silicon vacancy”, A. F. WrightThe atomic configurations and formation energies of a silicon vacancy in the +2, +1, 0, −1, and −2 charge states have been computed using density-functional theory with norm-conserving pseudopotentials and a plane wave basis. Calculations were performed in simple cubic supercells using... (Read more)
- 91. Phys. Rev. B 74, 161202 (2006) , “Deactivation of Li by vacancy clusters in ion-implanted and flash-annealed ZnO”, T. Moe Børseth, F. Tuomisto, J. S. Christensen, W. Skorupa, E. V. Monakhov, B. G. Svensson, and A. Yu. KuznetsovLi is present in hydrothermally grown ZnO at high concentrations and is known to compensate both n- and p-type doping due to its amphoteric nature. However, Li can be manipulated by annealing and ion implantation in ZnO. Fast, 20 ms flash anneals in the 9001400 °C range... (Read more)
- 92. Appl. Phys. Lett. 89, 172906 (2006) , “Oxygen vacancy motion in Er-doped barium strontium titanate thin films”, Junling Wang and Susan Trolier-McKinstryAmphoteric dopants are widely used in BaTiO3-based dielectrics to improve capacitor reliability. In this work, an analogous approach was explored for barium strontium titanate thin films. Ba0.7Sr0.3TiO3 thin films were prepared by chemical solution... (Read more)
- 93. J. Appl. Phys. 100, 083521 (2006) , “Thermally activated charge reversibility of gallium vacancies in GaAs”, Fedwa El-Mellouhi, Norm, and MousseauThe dominant charge state for the Ga vacancy in GaAs has been the subject of a long debate, with experiments suggesting −1, −2, or −3 as the best answer. We revisit this problem using ab initio calculations to compute the effects of temperature on the Gibbs free energy of... (Read more)
- 94. J. Appl. Phys. 100, 034509 (2006) , “Vacancy-impurity complexes in polycrystalline Si used as gate electrodes of HfSiON-based metal-oxide-semiconductors probed using monoenergetic positron beams”, A. Uedono, K. Ikeuchi, T. Otsuka, K. Yamabe, K. Eguchi, M. Takayanagi, S. Ishibashi, T. Ohdaira, M. Muramatsu, and R. SuzukiVacancy-impurity complexes in polycrystalline Si (poly-Si) used as a gate electrode of the metal-oxide-semiconductor field-effect transistor (MOSFET) were probed using monoenergetic positron beams. Doppler broadening spectra of the annihilation radiation and the positron lifetimes were measured for... (Read more)
- 95. Phys. Rev. Lett. 83, 372 (1999) , “Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica”, Peter E. Blchl 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)
- 96. Phys. Rev. B 59, 12900 (1999) , “Electron-paramagnetic-resonance measurements on the divacancy defect center R4/W6 in diamond”, D. J. Twitchen, M. E. Newton, J. M. Baker, T. R. Anthony, W. F. BanholzerElectron-paramagnetic-resonance (EPR) studies in radiation damaged diamond enriched to 5% 13C have resulted in the identification of the nearest-neighbor divacancy center. It is the isotopic enrichment, and consequent observation of 13C hyperfine lines, that has permitted the... (Read more)
- 97. J. Appl. Phys. 100, 073501 (2006) , “Identification by photoluminescence and positron annihilation of vacancy and interstitial intrinsic defects in ion-implanted silicon”, R. Harding, G. Davies, J. Tan, P. G. Coleman, C. P. Burrows, and J. Wong-LeungDefect centers generated in crystalline silicon by MeV Si implants have been investigated by a combination of photoluminescence, variable-energy positron annihilation measurements, depth profiling by etching, annealing studies, and the dependence on impurities. The broad 935 meV photoluminescence... (Read more)
- 98. Appl. Phys. Lett. 89, 152904 (2006) , “First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide”, Wei Chen, Qing-Qing Sun, Shi-Jin Ding, David Wei Zhang, and Li-Kang WangThe fluorine incorporation into HfO2 with oxygen vacancies has been investigated using first principles calculations. The authors show that atomic fluorine can efficiently passivate the neutral oxygen vacancy with excess energies of 4.98 and 4.39 eV for threefold- and... (Read more)
- 99. Proc. symp. on the degradation od electronic devices due to device operation as well as crystalline and process-induced defects 94-1, 221-234 (1994) , ECS (ISBN:1-56677-037-8) , “Spin dependent recombination in Si p-n junctions”, B. K. Meyer , P. Christmann , W. Stadler, H. Overhof, J.-M. Spaeth, S. Greulich-Weber, B. Stich
- 100. 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)
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