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- 1. 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)
- 2. 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)
- 3. 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)
- 4. 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)
- 5. 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)
- 6. 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)
- 7. 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)
- 8. 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
- 9. 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)
- 10. 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)
- 11. 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)
- 12. 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)
- 13. 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 4HSiC which are found in as-grown and irradiated n-type material. We show that an interstitial-nitrogeninterstitial-carbon defect is exceptionally thermally stable,... (Read more)
- 14. 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)
- 15. Physica B 340-342, 15-24 (2003) , “Defects in SiC”, E. Janzén, 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)
- 16. 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)
- 17. 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)
- 18. Phys. Rev. B 59, 10823-10829 (1999) , “Defect energy levels in electron-irradiated and deuterium-implanted 6H silicon carbide”, M. O. Aboelfotoh, J. P. DoyleUsing deep-level transient spectroscopy, we studied defect energy levels and their annealing behavior in nitrogen-doped 6H-SiC epitaxial layers irradiated with 2-MeV electrons and implanted with 300-KeV deuterium or hydrogen at room temperature. Five levels located at Ec-0.34,... (Read more)
- 19. phys. stat. sol. (a) 162, 95-151 (1997) , “EPR and ENDOR Investigations of Shallow Impurities in SiC Polytypes”, S. Greulich-WeberInvestigations of nitrogen donors in 6H-, 4H- and 3C-SiC using conventional electron paramagnetic resonance (EPR), electron nuclear double resonance (ENDOR) and optical detection of EPR and ENDOR as well as optical absorption and emission spectroscopy are reviewed and critically discussed. An... (Read more)
- 20. J. Catalysis 12, 278-280 (1968) , “An ESR investigation of nitrobenzene adsorbed on zinc oxide”, V. V. Subba Rao, R. D. Iyengar and A. C. ZettlemoyerAn ESR study of the interaction of nitrobenzene with nonstoichiometric ZnO surfaces was made. A 3-line spectrum with g values 1.9840, 2.0055 and 2.0225 was observed and was identified as due to nitrobenzene anion radicals strongly held to the surface. An unidentified signal at g = 2.0050 was left... (Read more)
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