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- 1. 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
- 2. 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)
- 3. 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)
- 4. 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)
- 5. 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)
- 6. 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)
- 7. 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)
- 8. 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)
- 9. 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)
- 10. 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)
- 11. 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)
- 12. 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)
- 13. 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)
- 14. 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)
- 15. 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)
- 16. 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)
- 17. 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)
- 18. 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)
- 19. 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)
- 20. 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)
- 21. 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)
- 22. 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)
- 23. 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)
- 24. 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)
- 25. 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)
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