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- 1. Phys. Rev. B 77, 195204 (2008) , “Identification of antisite carbon split-interstitial defects in 4H-SiC”, J. W. Steeds, W. SullivanA rich variety of optical centers with high energy local vibrational modes has been found in electron-irradiated 4H-SiC in both the as-irradiated and annealed states. These energies have been measured and the annealing dependence of the optical centers has been investigated by low-temperature... (Read more)
- 2. Phys. Rev. B 77, 195203 (2008) , “Creation and identification of the two spin states of dicarbon antisite defects in 4H-SiC”, J. W. Steeds, W. Sullivan, S. A. Furkert, G. A. Evans, P. J. WellmannThis paper deals with the positive identification by low-temperature photoluminescence microspectroscopy of the two spin states of the dicarbon antisites in 4H-SiC. The defects are created by high-dose electron irradiation at room temperature or by subsequent exposure to intense 325 nm radiation at... (Read more)
- 3. Phys. Rev. B 77, 085120 (2008) , “Identification of the carbon antisite in SiC: EPR of 13C enriched crystals”, Pavel G. Baranov, Ivan V. Ilyin, Alexandra A. Soltamova, and Eugene N. MokhovAn electron paramagnetic resonance spectrum with axial symmetry along c axis, spin S=1/2 and strong hyperfine interaction with one carbon atom has been observed in neutron-irradiated and annealed 6H-SiC, 13C isotope enriched. The 13C concentration was... (Read more)
- 4. 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
- 5. Appl. Phys. Lett. 90, 013104 (2007) , “Scanning tunneling microscopy investigations of hydrogen plasma-induced electron scattering centers on single-walled carbon nanotubes”, G. Buchs, P. Ruffieux, P. Gröning, and O. GröningThe authors report on the generation of localized defects on single-walled carbon nanotubes by means of a hydrogen electron cyclotron resonance plasma. The defects have been investigated using scanning tunneling microscopy (STM) and show an apparent topographic height in the STM of 1–3 ... (Read more)
- 6. 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)
- 7. Phys. Rev. B 75, 115127 (2007) , “Molecular microelectrostatic view on electronic states near pentacene grain boundaries”, Stijn Verlaak and Paul HeremansGrain boundaries are the most inevitable and pronounced structural defects in pentacene films. To study the effect of those structural defects on the electronic state distribution, the energy levels of a hole on molecules at and near the defect have been calculated using a submolecular... (Read more)
- 8. Phys. Rev. B 75, 075420 (2007) , “Ab initio study of hydrogen interaction with pure and nitrogen-doped carbon nanotubes”, Zhiyong Zhang and Kyeongjae ChoDetailed studies of mechanisms for hydrogen dissociative adsorption and diffusion on pure and nitrogen-doped (8, 0) carbon nanotubes are carried out using the first-principles density functional theory method. (1) For pure carbon nanotubes, we have identified the energetically most favorable... (Read more)
- 9. Phys. Rev. B 75, 073409 (2007) , “Why thermal H2 molecules adsorb on SiC(001)-c(4×2) and not on SiC(001)-(3×2) at room temperature”, Xiangyang Peng, Peter Krüger, and Johannes PollmannIn a recent experiment, Derycke et al. have made the exciting observation that H2 molecules readily adsorb dissociatively on the c(4×2) but not on the 3×2 surface of SiC(001) at room temperature. To unravel this spectacular reactivity difference, we have investigated a... (Read more)
- 10. Phys. Rev. B 75, 035322 (2007) , “Ab initio study of electronic and magnetic properties of the C-codoped Ga1−xMnxN (100) surface”, Q. Wang, Q. Sun, and P. JenaFirst principles calculations based on gradient corrected density functional theory have been carried out to study the magnetic coupling between Mn atoms in pure and carbon doped Ga1−xMnxN thin films. We show that the ground state of Mn-doped GaN (100) thin... (Read more)
- 11. Phys. Rev. Lett. 98, 216601 (2007) , “Room Temperature Electrical Detection of Spin Coherence in C60”, W. Harneit, C. Boehme, S. Schaefer, K. Huebener, K. Fostiropoulos, and K. LipsAn experimental demonstration of electrical detection of coherent spin motion of weakly coupled, localized electron spins in thin fullerene C60 films at room temperature is presented. Pulsed electrically detected magnetic resonance experiments on vertical photocurrents through... (Read more)
- 12. Phys. Rev. Lett. 98, 216103 (2007) , “Influence of Cumulenic Chains on the Vibrational and Electronic Properties of sp-sp2 Amorphous Carbon”, L. Ravagnan, P. Piseri, M. Bruzzi, S. Miglio, G. Bongiorno, A. Baserga, C. S. Casari, A. Li Bassi, C. Lenardi, Y. Yamaguchi, T. Wakabayashi, C. E. Bottani, and P. MilaniWe report the production and characterization of a form of amorphous carbon with sp-sp2 hybridization (atomic fraction of sp hybridized species 20%) where the predominant sp bonding appears to be (=C=C=)n cumulene.... (Read more)
- 13. Phys. Rev. Lett. 98, 215503 (2007) , “Nature of the Bound States of Molecular Hydrogen in Carbon Nanohorns”, F. Fernandez-Alonso, F. J. Bermejo, C. Cabrillo, R. O. Loutfy, V. Leon, and M. L. SaboungiThe effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the liquid and crystalline states. At temperatures where bulk... (Read more)
- 14. 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)
- 15. Phys. Rev. Lett. 98, 075503 (2007) , “Pseudoclimb and Dislocation Dynamics in Superplastic Nanotubes”, Feng Ding, Kun Jiao, Mingqi Wu, and Boris I. YakobsonPlastic relaxation of carbon nanotubes under tension and at high temperature is described in terms of dislocation theory and with atomistic computer simulations. It is shown how the glide of pentagon-heptagon defects and a particular type of their pseudoclimb, with the atoms directly breaking out of... (Read more)
- 16. Appl. Phys. Lett. 89, 253124 (2006) , “White electroluminescence from C- and Si-rich thin silicon oxides”, O. Jambois, B. Garrido, P. Pellegrino, Josep Carreras, A. Pérez-Rodríguez, J. Montserrat, C. Bonafos, G. BenAssayag, and S. SchammWhite electroluminescence from carbon- and silicon-rich silicon oxide layers is reported. The films were fabricated by Si and C ion implantation at low energy in 40 nm thick SiO2, followed by annealing at 1100 °C. Structural and optical studies allow assigning the... (Read more)
- 17. Appl. Phys. Lett. 89, 243101 (2006) , “Random telegraph signals and noise behaviors in carbon nanotube transistors”, Fei Liu, Kang L. Wang, Daihua Zhang, and Chongwu ZhouA random telegraph signal appears at a smaller absolute gate bias for a larger absolute drain-source bias in a carbon nanotube transistor. Its mechanism is attributed to a defect located in the drain side of the Schottky barrier carbon nanotube transistor with Ti/Au as contact material. Furthermore,... (Read more)
- 18. 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)
- 19. Appl. Phys. Lett. 89, 173108 (2006) , “Midgap luminescence centers in single-wall carbon nanotubes created by ultraviolet illumination”, Konstantin Iakoubovskii, Nobutsugu Minami, Yeji Kim, Kanae Miyashita, Said Kazaoui, and Balakrishnan NaliniThe authors report the effect of ultraviolet (UV) illumination on optical properties of single-wall carbon nanotubes (SWCNTs) isolated using various dispersants. It is demonstrated that even weak UV light (~1 mW/cm2) can irreversibly alter the SWCNT structure, thus resulting in the... (Read more)
- 20. Appl. Phys. Lett. 88, 212102 (2006) , “Experimental determination of the local geometry around In and In–C complexes in Si”, F. d'Acapito, Y. Shimizu, S. Scalese, M. Italia, P. Alippi, S. GrassoThe electrical properties of dopants in Si are of primary importance for the realization of electronic devices. Indium represents a promising p-type dopant whose electrical properties are improved by codoping with C. From theoretical studies In and C are expected to pair in the Si matrix in... (Read more)
- 21. Appl. Phys. Lett. 88, 121914 (2006) , “Effect of C/Si ratio on deep levels in epitaxial 4H–SiC”, C. W. Litton, D. Johnstone, S. Akarca-Biyikli, K. S. Ramaiah, I. Bhat, T. P. Chow, J. K. Kim, E. F. SchubertChanging the ratio of carbon to silicon during the epitaxial 4HSiC growth is expected to alter the dominant deep level trap, which has been attributed to a native defect. The C/Si ratio was changed from one to six during epitaxial growth of SiC. Diodes fabricated on the epitaxial layer were... (Read more)
- 22. Appl. Phys. Lett. 88, 092108 (2006) , “Hydrogen passivation of carbon Pb like centers at the 3C- and 4H-SiC/SiO2 interfaces in oxidized porous SiC”, J. L. Cantin, H. J. von Bardeleben, Yue Ke, R. P. Devaty, W. J. ChoykeThe effect of forming gas and vacuum annealing on the concentration of carbon dangling bond (PbC) centers at 3C- and 4H-SiC/SiO2 interfaces has been studied by electron paramagnetic resonance (EPR) spectroscopy. Our results show efficient passivation at 400 °C and... (Read more)
- 23. J. Appl. Phys. 100, 124315 (2006) , “Magnetic resonance study of Ni nanoparticles in single-walled carbon nanotube bundles”, A. A. Konchits, F. V. Motsnyi, Yu. N. Petrov, S. P. Kolesnik, V. S. Yefanov, M. L. Terranova, E. Tamburri, S. Orlanducci, V. Sessa, and M. RossiWe present a detailed study of the electron magnetic resonance (EMR) properties of Ni nanoparticles (NPs) placed in the bundles of single-walled carbon nanotubes produced by arc discharge with Ni catalyst. The behavior of EMR signals has been investigated in the 10–300 K temperature range for... (Read more)
- 24. J. Appl. Phys. 100, 033523 (2006) , “The CiCs(SiI) defect in silicon: An infrared spectroscopy study”, M. S. Potsidi and C. A. LondosInfrared (IR) spectroscopy was employed for a thorough study of the CiCs(SiI) defect formed in neutron-irradiated carbon-doped Czochralski silicon material. Its IR signals at 987 and 993 cm1, as well as the thermal evolution of the... (Read more)
- 25. J. Appl. Phys. 100, 023525 (2006) , “Evolution of erbium lattice locations in silicon: Effects of thermal annealing and codoped impurities (carbon, nitrogen, oxygen, and fluorine)”, X. T. Ren and M. B. HuangThe effects of thermal annealing and codoped impurities including carbon, nitrogen, oxygen, and fluorine, on the occupation of erbium lattice locations in Si, have been investigated in detail. Ion channeling measurements indicate that ion-implanted Er can mainly occupy two distinct lattice locations... (Read more)
- 26. J. Appl. Phys. 99, 113531 (2006) , “High spatial resolution mapping of partially strain-compensated SiGe:C films in the presence of postannealed defects”, A. V. Darahanau, A. Benci, A. Y. Nikulin, J. Etheridge, J. Hester, and P. ZaumseilAn experimental-analytical technique for the model-independent nondestructive characterization of single-crystal alloys is applied to partially strain-compensated SiGe:C/Si single layer structures with high concentrations of Ge. The studies were performed on pre- and postannealed SiGe:C/Si samples.... (Read more)
- 27. 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)
- 28. 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)
- 29. 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)
- 30. 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)
- 31. Phys. Rev. B 73, 161201(R) (2006) , “Thermally stable carbon-related centers in 6H-SiC: Photoluminescence spectra and microscopic models”, A. Mattausch, M. Bockstedte, O. Pankratov, J. W. Steeds, S. Furkert, J. M. Hayes, W. Sullivan, N. G. WrightRecent ab initio calculations [Mattausch et al., Phys. Rev. B 70, 235211 (2004)] of carbon clusters in SiC reveal a possible connection between the tricarbon antisite (C3)Si and the U photoluminescence center in 6H-SiC [Evans et al., Phys. Rev. B 66, 35204... (Read more)
- 32. Phys. Rev. B 73, 033204 (2006) , “Electrical characterization of metastable carbon clusters in SiC: A theoretical study”, A. Gali, N. T. Son, E. JanznFirst-principles calculations carried out in 3C- and 4H-SiC show that small metastable carbon clusters can be created in irradiated SiC. The metastable carbon clusters possess occupation levels in the p-type as well as in the n-type 4H-SiC. Depending on the... (Read more)
- 33. Phys. Rev. Lett. 97, 137206 (2006) , “Electron Spin Resonance of Proton-Irradiated Graphite”, Kyu Won Lee and Cheol Eui LeeIn the case of colossal magnetoresistance in the perovskite manganites, "double exchange" mediated by the itinerant spins is believed to play a key role in the ferromagnetism. In contrast, the conventional "Heisenberg" interaction, i.e., direct (unmediated) interaction between... (Read more)
- 34. Phys. Rev. Lett. 96, 55501 (2006) , “Divacancy in 4H-SiC”, N. T. Son, P. Carlsson, J. ul Hassan, E. Janzén, T. Umeda, J. Isoya, A. Gali, M. Bockstedte, N. Morishita, T. Ohshima, H. ItohElectron paramagnetic resonance and ab initio supercell calculations suggest that the P6/P7 centers, which were previously assigned to the photoexcited triplet states of the carbon vacancy-antisite pairs in the double positive charge state, are related to the triplet ground... (Read more)
- 35. 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
- 36. Phys. Rev. B 71, 193204 (2005) , “Angular correlation of annihilation radiation associated with vacancy defects in electron-irradiated 6H-SiC”, A. Kawasuso, T. Chiba, T. HiguchiElectron-positron momentum distributions associated with vacancy defects in 6H-SiC after irradiation with 2-MeV electrons and annealing at 1000 °C have been studied using angular correlation of annihilation radiation measurements. It was confirmed that the above vacancy defects have... (Read more)
- 37. Phys. Rev. B 71, 193202 (2005) , “EPR and theoretical studies of negatively charged carbon vacancy in 4H-SiC”, T. Umeda, Y. Ishitsuka, J. Isoya, N. T. Son, E. Janzén, N. Morishita, T. Ohshima, H. Itoh, A. GaliCarbon vacancies (VC) are typical intrinsic defects in silicon carbides (SiC) and so far have been observed only in the form of positively charged states in p-type or semi-insulating SiC. Here, we present electron-paramagnetic-resonance (EPR) and photoinduced EPR (photo-EPR)... (Read more)
- 38. Phys. Rev. B 71, 125202 (2005) , “Positively charged carbon vacancy in three inequivalent lattice sites of 6H-SiC: Combined EPR and density functional theory study”, V. Ya. Bratus', T. T. Petrenko, S. M. Okulov, and T. L. PetrenkoThe Ky1, Ky2, and Ky3 centers are the dominant defects produced in the electron-irradiated p-type 6H-SiC crystals. The electron paramagnetic resonance study of these defects has been performed in the temperature range of 4.2300 K at... (Read more)
- 39. 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)
- 40. J. Appl. Phys. 96, 2406-2408 (2004) , “Annealing behavior of the carbon vacancy in electron-irradiated 4H-SiC”, Z. Zolnai, N. T. Son, C. Hallin, and E. JanzénElectron paramagnetic resonance (EPR) was used to study the annealing behavior of the positively charged carbon vacancy (EI5 center) in electron-irradiated 4H-SiC. At ~1000 °C the EPR signal of the defect starts decreasing gradually. Clear ligand hyperfine structure is still observed after... (Read more)
- 41. Mater. Sci. Forum 457-460, 465 (2004) , “EPR and pulsed ENDOR study of EI6 and related defects in 4H-SiC”, T. Umeda, Y. Ishitsuka, J. Isoya, N. Morishita, T. Ohshima, T. Kamiya
- 42. Mater. Sci. Forum 457-460, 437 (2004) , “Defects in high-purity semi-insulating SiC”, N. T. Son, B. Magnusson, Z. Zolnai, A. Ellison, E. Janzén
- 43. Phys. Rev. B 70, 245204 (2004) , “Silicon vacancy annealing and DI luminescence in 6H-SiC”, M. V. B. Pinheiro, E. Rauls, U. Gerstmann, S. Greulich-Weber, H. Overhof, and J.-M. SpaethCombining electron paramagnetic resonance measurements with ab initio calculations, we identify the VCCSi(SiCCSi) complex as a second annealing product of the silicon vacancy via an analysis of resolved carbon hyperfine interactions and of... (Read more)
- 44. Phys. Rev. B 70, 235212 (2004) , “EPR and theoretical studies of positively charged carbon vacancy in 4H-SiC”, T. Umeda, J. Isoya, N. Morishita, T. Ohshima, T. Kamiya, A. Gali, P. Deák, N. T. Son, E. JanzénThe carbon vacancy is a dominant defect in 4H-SiC, and the "EI5" electron-paramagnetic-resonance (EPR) spectrum originates from positively charged carbon vacancies (VC+) at quasicubic sites. The observed state for EI5, however, has been attributed to a... (Read more)
- 45. Phys. Rev. B 70, 235211 (2004) , “Structure and vibrational spectra of carbon clusters in SiC”, Alexander Mattausch, Michel Bockstedte, and Oleg PankratovThe electronic, structural, and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C- and 4H-SiC. The defects possess sizable dissociation energies and may be formed via condensation of carbon interstitials, e.g.,... (Read more)
- 46. Phys. Rev. B 70, 205207 (2004) , “Hydrogen-related photoluminescent centers in SiC”, D. Prezzi, T. A. G. Eberlein, R. Jones, B. Hourahine, P. R. Briddon, S. ÖbergLocal density functional calculations are used to investigate models of the center responsible for a prominent set of luminescent lines with zero-phonon lines around 3.15 eV in hydrogen rich 4H-SiC and previously attributed to VSi-H. We find that the electronic structure of... (Read more)
- 47. Phys. Rev. B 70, 201204(R) (2004) , “Annealing of vacancy-related defects in semi-insulating SiC”, U. Gerstmann, E. Rauls, and H. OverhofThe annealing of P6/P7 centers (VCCSi pairs) in the presence of carbon vacancies in high concentrations typical for semi-insulating (SI) silicon carbide (SiC) is studied theoretically. The calculated hyperfine parameters support the suggestion of a negatively... (Read more)
- 48. Phys. Rev. B 70, 195344 (2004) , “Ab initio study of structural and electronic properties of planar defects in Si and SiC”, C. Raffy, J. Furthmüller, J.-M. Wagner, and F. BechstedtWe present ab initio calculations for internal interfaces in Si and SiC. Density-functional calculations within the local-density approximation and the pseudopotential-plane-wave approach are performed to understand the effect of such two-dimensional defects on the electronic properties. We... (Read more)
- 49. Phys. Rev. B 70, 115203 (2004) , “Different roles of carbon and silicon interstitials in the interstitial-mediated boron diffusion in SiC”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe interstitial and vacancy mediated boron diffusion in silicon carbide is investigated with an ab initio method. The boron interstitials in p-type and n-type materials are found to be far more mobile than the boron-vacancy complexes. A kick-out mechanism and an interstitialcy... (Read more)
- 50. Phys. Rev. B 70, 085202 (2004) , “Reassignment of phosphorus-related donors in SiC”, E. Rauls, M. V. B. Pinheiro, S. Greulich-Weber, and U. GerstmannCombining efficient density-functional based tight-binding molecular dynamics with ab initio calculations, we show that despite higher formation energies the incorporation of phosphorus at the carbon sublattice is favored by kinetic effects during the annealing processes. Based on the... (Read more)
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