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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 4H–SiC 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 cm–1, 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. Janz?n, 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. Janz?n, 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 4.2–300 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. Janz?n
- 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. De?k, N. T. Son, E. Janz?nThe 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. ?bergLocal 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)
- 51. Phys. Rev. B 69, 245205 (2004) , “Atomistic study of intrinsic defect migration in 3C-SiC”, Fei Gao, William J. Weber, M. Posselt, and V. BelkoAtomic-scale computer simulations, both molecular dynamics (MD) and the nudged-elastic band methods, have been applied to investigate long-range migration of point defects in cubic SiC (3C-SiC) over the temperature range from 0.36Tm to 0.95Tm (melting... (Read more)
- 52. Phys. Rev. B 69, 235202 (2004) , “Ab initio study of the annealing of vacancies and interstitials in cubic SiC: Vacancy-interstitial recombination and aggregation of carbon interstitials”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe annealing kinetics of mobile intrinsic defects in cubic SiC is investigated by an ab initio method based on density-functional theory. The interstitial-vacancy recombination, the diffusion of vacancies, and interstitials to defect sinks (e.g., surfaces or dislocations) as well as the... (Read more)
- 53. Phys. Rev. B 69, 125203 (2004) , “First-principles studies of the diffusion of B impurities and vacancies in SiC”, R. Rurali, E. Hernández, P. Godignon, J. Rebollo, and P. OrdejónIn this paper we analyze, by means of first-principles electronic structure calculations, the structural, energetic, and diffusive properties of B impurities in SiC as well as of vacancies. We focus our study on (i) determining the equilibrium structures of the impurity in the lattice by means of... (Read more)
- 54. Phys. Rev. B 69, 121201(R) (2004) , “EPR identification of two types of carbon vacancies in 4H-SiC”, T. Umeda, J. Isoya, N. Morishita, T. Ohshima, and T. KamiyaThe EI5 and EI6 centers are typical intrinsic defects in radiation-damaged and semi-insulating 4H-SiC. So far, their origins have been assigned to positively charged carbon vacancies (VC+) and silicon antisites (SiC+), respectively. However,... (Read more)
- 55. Phys. Rev. B 69, 045322 (2004) , “Carbon antisite clusters in SiC: A possible pathway to the DII center”, Alexander Mattausch, Michel Bockstedte, and Oleg PankratovThe photoluminescence center DII is a persistent intrinsic defect which is common in all SiC polytypes. Its fingerprints are the characteristic phonon replicas in luminescence spectra. We perform ab initio calculations of vibrational spectra for various defect complexes and... (Read more)
- 56. 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)
- 57. Phys. Rev. Lett. 92, 125504 (2004) , “Low Energy Electron Irradiation Induced Deep Level Defects in 6H–SiC: The Implication for the Microstructure of the Deep Levels E1/E2”, X. D. Chen, C. L. Yang, M. Gong, W. K. Ge, S. Fung, C. D. Beling, J. N. Wang, M. K. Lui, and C. C. LingN-type 6H–SiC samples irradiated with electrons having energies of Ee = 0.2, 0.3, 0.5, and 1.7 were studied by deep level transient technique. No deep level was detected at below 0.2 MeV irradiation energy while for Ee0.3 MeV,... (Read more)
- 58. Phys. Rev. Lett. 92, 015502 (2004) , “Identification of the Carbon Dangling Bond Center at the 4H–SiC/SiO2 Interface by an EPR Study in Oxidized Porous SiC”, J. L. Cantin, H. J. von Bardeleben, Y. Shishkin, Y. Ke, R. P. Devaty, and W. J. ChoykeWe report the observation of a paramagnetic interface defect in thermally oxidized porous n-type doped 4H–SiC/SiO2. Based on its axial symmetry and resolved hyperfine interactions it is attributed to an sp3 carbon dangling bond center situated... (Read more)
- 59. Phys. Rev. B 68, 205201 (2003) , “Ab initio study of the migration of intrinsic defects in 3C-SiC”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon interstitials, namely the tetrahedrally... (Read more)
- 60. Phys. Rev. B 68, 155208 (2003) , “Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC”, E. Rauls, Th. Frauenheim, A. Gali, P. De?kUsing the self-consistent-charge density-functional-based tight-binding (SCC-DFTB) method, we have investigated the migration of vacancies at high temperatures, taking into account the entropy contribution to the Gibbs free energy. We have found that the energy barrier for sublattice migration of... (Read more)
- 61. Phys. Rev. B 68, 125201 (2003) , “Aggregation of carbon interstitials in silicon carbide: A theoretical study”, A. Gali, P. Deák, P. Ordejón, N. T. Son, E. Janzén, and W. J. ChoykeAb initio supercell calculations have been carried out to investigate clusters of carbon interstitials in 3C- and 4H-SiC. Based on the calculated formation energies, the complex formation of carbon interstitials or their aggregation to carbon antisites is energetically favored... (Read more)
- 62. Phys. Rev. B 68, 12102 (2003) , “240 GHz electron paramagnetic resonance studies of intrinsic defects in as-grown 4H SiC”, Valery V. Konovalov, Mary Ellen Zvanut, Johan van Tol240 GHz electron paramagnetic resonance (EPR) measurements of as-grown nominally semi-insulating 4H SiC detected two well-separated centers ID1 and ID2. The EPR parameters of ID1 and ID2 coincide with that of EI5 and EI6 centers previously detected in 2-MeV electron-irradiated p-type... (Read more)
- 63. 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)
- 64. Phys. Rev. B 67, 205202 (2003) , “Formation and annealing of nitrogen-related complexes in SiC”, U. Gerstmann, E. Rauls, Th. Frauenheim, and H. OverhofWe propose a mechanism for the annealing of vacancy-related defects in SiC, based on ab initio total energy calculations. Our mechanism is based on the formation and migration of carbon and nitrogen split interstitials resulting in CSi(NC)n or... (Read more)
- 65. Phys. Rev. B 67, 193102 (2003) , “Signature of intrinsic defects in SiC: Ab initio calculations of hyperfine tensors”, Michel Bockstedte, Matthias Heid, and Oleg PankratovTo reveal the microscopic origin of the spin-resonance centers in 3C- and 4H-SiC, we perform first-principles calculations of the hyperfine tensors for vacancy-related defects and interstitials. The calculations for the silicon vacancy corroborates the earlier experimental identification. The... (Read more)
- 66. Phys. Rev. B 67, 155203 (2003) , “Correlation between the antisite pair and the DI center in SiC”, A. Gali, P. Deák, E. Rauls, N. T. Son, I. G. Ivanov, F. H. C. Carlsson, E. Janzén, and W. J. ChoykeThe DI low temperature photoluminescence center is a well-known defect stable up to 1700 °C annealing in SiC, still its structure is not yet known. Combining experimental and theoretical studies, in this paper we will show that the properties of an antisite pair can reproduce... (Read more)
- 67. Phys. Rev. B 67, 125207 (2003) , “Silicon and carbon vacancies in neutron-irradiated SiC: A high-field electron paramagnetic resonance study”, S. B. Orlinski, J. Schmidt, E. N. Mokhov, P. G. BaranovElectron-paramagnetic-resonance (EPR) and electron-spin-echo (ESE) studies have been performed that show that isolated VSi-, VSi0, and VC vacancies are the dominant intrinsic paramagnetic defects in SiC treated by room-temperature neutron... (Read more)
- 68. Phys. Rev. Lett. 91, 136101 (2003) , “Ab initio Simulations of Homoepitaxial SiC Growth”, M. C. Righi, C. A. Pignedoli, R. Di Felice, C. M. Bertoni, A. CatellaniWe present first-principle calculations on the initial stages of SiC homoepitaxial growth on the –SiC(111)–(×) surface. We show that the nonstoichiometric reconstruction plays a relevant role in favoring the attainment of high-quality films. The motivation is twofold: On one hand, we... (Read more)
- 69. Phys. Rev. Lett. 90, 225502 (2003) , “Z1/Z2 Defects in 4H–SiC”, T. A. G. Eberlein, R. Jones, P. R. BriddonFirst-principles calculations are carried out on models for the Z1/Z2 defects in 4H–SiC which are found in as-grown and irradiated n-type material. We show that an interstitial-nitrogen–interstitial-carbon defect is exceptionally thermally stable,... (Read more)
- 70. Phys. Rev. Lett. 90, 185507 (2003) , “Hydrogen Incorporation in Diamond: The Nitrogen-Vacancy-Hydrogen Complex”, C. Glover, M. E. Newton, P. Martineau, D. J. Twitchen, J. M. BakerWe report the identification of the nitrogen-vacancy-hydrogen complex in a freestanding nitrogen-doped isotopically engineered single crystal diamond synthesized by chemical vapor deposition. The hydrogen atom is located in the vacancy of a nearest-neighbor nitrogen-vacancy defect and appears to be... (Read more)
- 71. Physica B 340-342, 151 (2003) , “Optical and magnetic resonance signatures of deep levels in semi-insulating 4H SiC”, W. E. Carlos, E. R. Glaser and B. V. ShanabrookWe have studied semi-insulating (SI) 4H SiC grown by physical vapor transport (PVT) and by high-temperature chemical vapor deposition (HTCVD) using electron paramagnetic resonance (EPR) and infrared photoluminescence (IR-PL) to better understand the defect(s) responsible for the SI behavior.... (Read more)
- 72. Physica B 340-342, 15-24 (2003) , “Defects in SiC”, E. Janz?n, I. G. Ivanov, N. T. Son, B. Magnusson, Z. Zolnai, A. Henry, J. P. Bergman, L. Storasta, F. CarlssonRecent results from studies of shallow donors, pseudodonors, and deep level defects in SiC are presented. The selection rules for transitions between the electronic levels of shallow donors in 4H–SiC in the dipole approximation are derived and the ionization energy for the N donor at... (Read more)
- 73. Appl. Phys. Lett. 81, 3945 (2002) , “Photoexcitation-electron-paramagnetic-resonance studies of the carbon vacancy in 4H-SiC”, N. T. Son, B. Magnusson, and E. JanzénPhotoexcitation-electron-paramagnetic-resonance (photo-EPR) studies were performed on p-type 4H-SiC irradiated with 2.5 MeV electrons. At W-band frequencies (~95 GHz) different EPR spectra could be well separated, allowing a reliable determination of the ground state levels of the... (Read more)
- 74. Appl. Phys. Lett. 80, 410 (2002) , “The level position of a deep intrinsic defect in 4H-SiC studied by photoinduced electron paramagnetic resonance”, M. E. Zvanut and V. V. KonovalovPhotoinduced electron paramagnetic resonance studies performed on nominally semi-insulating, high purity 4H-SiC have revealed charge transfer from an intrinsic defect (ID) to both the shallow boron acceptor and nitrogen donor. At 4 K, incident photon energy between 1.0 and 1.7 eV produces an... (Read more)
- 75. Phys. Rev. B 66, 024106 (2002) , “Cascade overlap and amorphization in 3C-SiC: Defect accumulation, topological features, and disordering”, F. Gao and W. J. WeberMolecular dynamics (MD) simulations with a modified Tersoff potential have been used to investigate cascade overlap, damage accumulation, and amorphization processes in 3C-SiC over dose levels comparable to experimental conditions. A large number of 10 keV displacement cascades were randomly... (Read more)
- 76. Phys. Rev. B 65, 85312 (2002) , “Magnetic resonance studies of Mg-doped GaN epitaxial layers grown by organometallic chemical vapor deposition”, E. R. Glaser, W. E. Carlos, G. C. B. Braga, J. A. Freitas Jr, W. J. Moore, B. V. Shanabrook, R.L. Henry, A. E. Wickenden, D. D. Koleske, H.Obloh, P. Kozodoy, S. P. DenBaars, U. K. MishraElectron paramagnetic resonance (EPR) and optically detected magnetic resonance (ODMR) experiments have been performed on a set of GaN epitaxial layers doped with Mg from 2.5?1018 to 5.0?1019 cm-3. The samples were also characterized by secondary-ion-mass... (Read more)
- 77. Phys. Rev. B 65, 184108 (2002) , “Alphabet luminescence lines in 4H-SiC”, T. A. G. Eberlein, C. J. Fall, R. Jones, P. R. Briddon, S. ?bergFirst-principles density functional calculations are used to investigate antisite pairs in 4H-SiC. We show that they are likely to be formed in close proximity under ionizing conditions, and they possess a donor level and thermal stability consistent with the series of 40 photoluminescent lines... (Read more)
- 78. Phys. Rev. B 65, 085202 (2002) , “Divacancy in 3C- and 4H-SiC: An extremely stable defect”, L. Torpo, T. E. M. Staab, R. M. NieminenUsing first-principles calculations for divacancy defects in 3C- and 4H-SiC, we determine their formation energies and stability, their ionization levels, and relaxed geometries (symmetry point groups) for neutral as well as for charged states. For 4H-SiC all four possible nearest-neighbor divacancy... (Read more)
- 79. Phys. Rev. Lett. 89, 185501 (2002) , “Identification of Lattice Vacancies on the Two Sublattices of SiC”, A. A. Rempel, W. Sprengel, K. Blaurock, K. J. Reichle, J. Major, and H.-E. SchaeferThe identification of atomic defects in solids is of pivotal interest for understanding atomistic processes and solid state properties. Here we report on the exemplary identification of vacancies on each of the two sublattices of SiC by making use of (i)?electron irradiation, (ii)?measurements of... (Read more)
- 80. Appl. Catalysis A 213, 173-177 (2001) , “In situ electron paramagnetic resonance (EPR) study of surface oxygen species on Au/ZnO catalyst for low-temperature carbon monoxide oxidation”, Zhengping Hao, Liangbo Fen, G. Q. Lu, Jianjun Liu, Lidun An and Hongli WangSome paramagnetic superoxide ions detectable by electron paramagnetic resonance (EPR) can be generated on Au/ZnO catalyst by oxygen adsorption at room temperature as well as at 553 K. In both the cases, the O2− ions are present on the catalyst surface. The disappearance of the O2−... (Read more)
- 81. J. Phys.: Condens. Matter 13, 6203-6231 (2001) , “Comprehensive ab initio study of properties of monovacancies and antisites in 4H-SiC”, L. Torpo, M. Marlo, T. E. M. Staab, R. M. NieminenWe present results of ab initio calculations for the electronic and atomic structures of monovacancies and antisite defects in 4H-SiC in all possible charge states. The calculations make use of a plane-wave pseudopotential method based on density-functional theory and the local spin-density... (Read more)
- 82. Phys. Rev. B 64, 245212 (2001) , “Structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy-carbon antisite pair”, Th. Lingner, S. Greulich-Weber, J.-M. Spaeth, U. Gerstmann, E. Rauls, Z. Hajnal, Th. Frauenheim, H. OverhofWe investigated radiation-induced defects in neutron-irradiated and subsequently annealed 6H-silicon carbide (SiC) with electron paramagnetic resonance (EPR), the magnetic circular dichroism of the absorption (MCDA), and MCDA-detected EPR (MCDA-EPR). In samples annealed beyond the annealing... (Read more)
- 83. Phys. Rev. B 64, 245208 (2001) , “Ab initio and empirical-potential studies of defect properties in 3C-SiC”, Fei Gao, Eric J. Bylaska, William J. Weber, L. Ren? CorralesDensity functional theory (DFT) is used to study the formation and properties of native defects in 3C-SiC. Extensive calculations have been carried out to determine the formation of point defects and the stability of self-interstitials. Although there is good agreement in the formation of vacancies... (Read more)
- 84. Phys. Rev. B 64, 085206 (2001) , “Electronic structure of the N donor center in 4H-SiC and 6H-SiC”, A. v. Duijn-Arnold, R. Zondervan, J. Schmidt, P. G. Baranov, E. N. MokhovIn this paper, we present high-frequency (95 GHz) pulsed electron paramagnetic resonance (EPR) and electron nuclear double resonance (ENDOR) measurements on the nitrogen (N) donor in 4H-SiC (k site) and 6H-SiC (h, k1, and k2 sites according to the accepted classification). From... (Read more)
- 85. Phys. Rev. B 63, 245202 (2001) , “Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC”, B. Aradi, A. Gali, P. De?k, J. E. Lowther, N. T. Son, E. Janz?n, 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)
- 86. Phys. Rev. B 63, 201201(R) (2001) , “Carbon vacancy-related defect in 4H and 6H SiC”, N. T. Son, P. N. Hai, E. Janz?nAn electron paramagnetic resonance (EPR) spectrum was observed at temperatures above 25 K in p-type 4H and 6H SiC irradiated with electrons. The center has C3V symmetry with an electron spin S=1/2. Using high frequency (?95 GHz) EPR it was possible to obtain the detailed hyperfine... (Read more)
- 87. Phys. Rev. Lett. 87, 45502 (2001) , “Silicon Antisite in 4H SiC”, N. T. Son, P. N. Hai, E. Janz?nElectron paramagnetic resonance spectrum with C3V symmetry and a spin S?=?1/2 has been observed in p-type, electron-irradiated 4H SiC. Based on the observed 29Si hyperfine structures it is suggested that the defect is the isolated silicon antisite (SiC). The spin... (Read more)
- 88. Physica B 308-310, 637 (2001) , “Calculation of hyperfine parameters of positively charged carbon vacancy in SiC”, T. T. Petrenko, T. L. Petrenko, V. Ya. Bratus and J. L. MongeTheoretical simulation of hyperfine parameters for the nearest and next-nearest neighbor atoms of VC+ in SiC has been performed for the cubic and hexagonal clusters. The gradient-corrected all-electron DFT calculations with Becke's three-parameter functional have been performed by the use of split... (Read more)
- 89. Physica B 308-310, 621 (2001) , “Positively charged carbon vacancy in 6H–SiC: EPR study”, V. Ya. Bratus, I. N. Makeeva, S. M. Okulov, T. L. Petrenko, T. T. Petrenko and H. J. von BardelebenThe low-temperature X-band EPR study of Ky1 and Ky2 centers assigned to positively charged carbon vacancy (VC+) in two quasicubic sites of 6H–SiC crystal is presented. The CS symmetry, spin S=1/2 and close coincidence of the g-tensor components have been revealed. The principal values of... (Read more)
- 90. Physica B 308-310, 51-57 (2001) , “Magnetic resonance studies of defects in GaN with reduced dislocation densities”, E. R. Glaser, J. A. Freitas, Jr. , G. C. Braga, W. E. Carlos, M. E. Twigg, A. E. Wickenden, D. D. Koleske, R. L. Henry, M. Leszczynski, I. Grzegory, T. Suski, S. Porowski, S. S. Park, K. Y. Lee and R. J. MolnarMagnetic resonance experiments, including optically detected magnetic resonance (ODMR) and electron paramagnetic resonance (EPR), have been performed on Si-doped homoepitaxial GaN layers grown by MOCVD and on high quality, free-standing (200 μm-thick) GaN grown by HVPE. This allowed us to... (Read more)
- 91. J. Phys.: Condens. Matter 12, 3369 (2000) , “Local electronic structure around vacancies and vacancy-antisite complexes in ?-SiC”, G. Cubiotti, Yu. Kucherenko, A. Yaresko, A. Perlov, V. AntonovThe local electronic structure around vacancies and vacancy-antisite complexes in cubic SiC has been calculated by means of the LMTO (linear muffin-tin orbital) method and the supercell approach. In order to improve the description of the electronic structure near the energy gap, the... (Read more)
- 92. Phys. Rev. B 62, 8016 (2000) , “Isochronal annealing studies of n-type 6H-SiC with positron lifetime spectroscopy”, C. C. Ling, C. D. Beling, S. Fungn-type 6H silicon carbide has been studied using positron lifetime spectroscopy with isochronal annealing temperatures of 400, 650, 900, 1200, and 1400 ?C. In the as-grown sample, we have identified the VSi vacancy, the VCVSi divacancy, and probably the VC... (Read more)
- 93. Phys. Rev. B 62, 6854 (2000) , “Spin state of vacancies: From magnetic Jahn-Teller distortions to multiplets”, A. Zywietz, J. Furthm?ller, and F. BechstedtThe spin configuration of isoelectronic vacancies surrounded by first-row atoms is studied within density-functional theory (DFT) using the local spin density approximation. Allowing for a symmetry break in the electronic system, a mixed-spin state is found to be lowest in energy. It is accompanied... (Read more)
- 94. Phys. Rev. B 62, 10841 (2000) , “Vacancy defects in p-type 6H-SiC created by low-energy electron irradiation”, H. J. von Bardeleben, J. L. Cantin, L. Henry, M. F. BartheThe intrinsic defects in p-type 6H-SiC:Al generated by electron irradiation at 300 keV, which is close to the threshold of the silicon atom displacement, have been studied by electron paramagnetic resonance spectroscopy. We observed two dominant irradiation-induced paramagnetic defects:?(i) a... (Read more)
- 95. Phys. Rev. B 61, 13655 (2000) , “Intravacancy transition energies in 3C- and 4H-SiC”, A. Zywietz, J. Furthm?ller, F. BechstedtSpin-polarized ab initio calculations are used to determine energy differences between ground and excited states of silicon and carbon vacancies in 3C- and 4H-SiC. The calculated transition energies are compared with recent findings from photoluminescence and magnetic-resonance experiments. (Read more)
- 96. Phys. Rev. B 61, 12939 (2000) , “Dimer of Substitutional Carbon in Silicon Studied by EPR and ab initio Methods”, J. R. Byberg, B. Bech Nielsen, M. Fanciulli, S. K. Estreicher, P. A. Fedders.An EPR signal observed in carbon-doped float-zone silicon after irradiation with 2-MeV electrons at room temperature has been investigated. It represents a defect with S=1/2, an apparently isotropic g factor (=2.0030), and a complicated hyperfine structure from 29Si nuclei in five shells... (Read more)
- 97. Phys. Rev. B 61, 12602 (2000) , “Phosphorus-related deep donor in SiC”, A. Gali, P. De?k, P. R. Briddon, R. P. Devaty, W. J. ChoykeTwo phosphorus centers in SiC, an isolated P atom substituting for Si (PSi) and a Si-site P-atom adjacent to a carbon vacancy (PSi+VC) are investigated by first principle calculations. It is shown that PSi+VC produces a singly occupied donor... (Read more)
- 98. Mater. Sci. Eng. B 61-62, 593 (1999) , “Electronic structure of the anti-structure pair in 3C–SiC”, L. Torpo and R. M. NieminenWe have studied the anti-structure pair (adjacent carbon CSi and silicon SiC antisites) in 3C–SiC using the plane–wave pseudopotential method. We report results for the formation energies, the ionization levels and the geometry of the relaxed structures of the defect in all its... (Read more)
- 99. Mater. Sci. Eng. B 61-62, 202 (1999) , “Carbon-vacancy related defects in 4H- and 6H-SiC”, N. T. Son, W. M. Chen, J. L. Lindstr?m, B. Monemar, E. Janz?nElectron paramagnetic resonance (EPR) was used to study intrinsic defects in 4H- and 6H-SiC irradiated with 2.5 MeV electrons with doses ranging from 1×1017 to 2×1018 cm−2. In p-type 4H- and 6H-SiC, the dominant EPR signal, labeled EI1, associates with a defect centre having a low... (Read more)
- 100. Phys. Rev. B 59, 15166 (1999) , “Vacancies in SiC: Influence of Jahn-Teller distortions, spin effects, and crystal structure”, A. Zywietz, J. Furthm?ller, and F. BechstedtWe present results of first-principles calculations for the neutral and charged Si and C monovacancies in cubic (3C) and hexagonal (4H) SiC. The calculations are based on the density functional theory in the local-density approximation as well as local spin density approximation. Explicitly a... (Read more)
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