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- 201. 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)
- 202. 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)
- 203. 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)
- 204. Appl. Phys. Lett. 81, 1839 (2002) , “Dual behavior of H+ at Si–SiO2 interfaces: Mobility versus trapping”, S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf, S. T. PantelidesWe report first-principles calculations showing that protons in the vicinity of a SiSiO2 interface can behave in two different ways. At an abrupt interface without suboxide bonds (SiSi bonds at the oxide side of the interface) H+ does not become trapped but migrates... (Read more)
- 205. Appl. Phys. Lett. 81, 1818 (2002) , “Interface structures generated by negative-bias temperature instability in Si/SiO2 and Si/SiOxNy interfaces”, J. Ushio, T. Maruizumi, K. Kushida-AbdelghafarWe used a density functional method to investigate the mechanism of negative-bias temperature instability (NBTI) and resultant structural changes of Si/SiO2 and Si/SiOxNy interfaces. The reaction energies for the water- and hydrogen-originated... (Read more)
- 206. J. Appl. Phys. 92, 889-894 (2002) , “Ramification of micropipes in SiC crystals”, M. Yu. Gutkin, A. G. Sheinerman, T. S. Argunova, J. H. Je, H. S. Kang, Y. Hwu, W.-L. TsaiThe ramification of micropipes is observed using scanning electron microscopy, optical microscopy, and synchrotron x-ray radiography. The conditions for the ramification of dislocated micropipes are determined theoretically within a model when the angles between dislocation lines are small. It is... (Read more)
- 207. J. Appl. Phys. 91, 8919-8941 (2002) , “Transient Enhanced Diffusion of Boron in Si”, S. C. Jain, W. Schoenmaker, R. Lindsay, P. A. Stolk, S. Decoutere, M. Willander, H. E. Maes.On annealing a boron implanted Si sample at ~800 °C, boron in the tail of the implanted profile diffuses very fast, faster than the normal thermal diffusion by a factor 100 or more. After annealing for a sufficiently long time, the enhanced diffusion saturates. The enhanced diffusion is... (Read more)
- 208. Phys. Rev. B 66, 161202(R) (2002) , “Phosphorus and sulphur doping of diamond”, L. G. Wang and Alex ZungerPrevious calculations on n-type doping of diamond by P and S predicted that S has a shallower level and a higher solubility than P. Our first-principles calculations show that the opposite is true: Phosphorus impurity in diamond gives rise to a shallower donor level, and has a higher bulk solid... (Read more)
- 209. 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)
- 210. 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. ÖbergFirst-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)
- 211. 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)
- 212. Phys. Rev. Lett. 88, 205502 (2002) , “Metastability of Amorphous Silicon from Silicon Network Rebonding”, R. Biswas, B. C. Pan, and Y. Y. YeWe propose a network rebonding model for light-induced metastability in amorphous silicon, involving bonding rearrangements of silicon and hydrogen atoms. Nonradiative recombination breaks weak silicon bonds and generates dangling bond–floating bond pairs, with very low activation energies. The... (Read more)
- 213. Appl. Phys. Lett. 78, 1571 (2001) , “Hydrogen Passivation and Activation of Oxygen Complexes in Silicon”, S. N. Rashkeev, M. Di Ventra, and S. T. PantelidesWe report first-principles calculations in terms of which we describe the role of hydrogen in passivating or activating oxygen complexes in Si. In particular we find that attaching H to a pre-existing oxygen cluster can change the electric activity of the cluster. Furthermore, the addition of a... (Read more)
- 214. J. Appl. Phys. 89, 5997-6001 (2001) , “Oxygen Recoil Implant from SiO2 Layers into Single-Crystalline Silicon”, G. Wang, Y. Chen, D. Li, S. Oak, G. Srivastav, S. Banerjee, A. Tasch, P. Merrill, R. Bleiler.It is important to understand the distribution of recoil-implanted atoms and the impact on device performance when ion implantation is performed at a high dose through surface materials into single crystalline silicon. For example, in ultralarge scale integration impurity ions are often implanted... (Read more)
- 215. J. Phys.: Condens. Matter 13, L1-L7 (2001) , “Identification of the Tetra-Interstitial in Silicon”, B. J. Coomer, J. P. Goss, R. Jones, S. Öberg, P. R. Briddon.First-principles computational methods are employed to investigate the structural, vibrational, optical and electronic properties of the self-interstitial aggregate, I4 in silicon. We find the defect to be electrically active and identify it with the B3 EPR centre. We... (Read more)
- 216. 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)
- 217. 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)
- 218. 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. René 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)
- 219. Phys. Rev. B 63, 245202 (2001) , “Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC”, B. Aradi, A. Gali, P. Deák, J. E. Lowther, N. T. Son, E. Janzén, 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)
- 220. Phys. Rev. B 63, 165204 (2001) , “g values of effective mass donors in AlxGa1-xN alloys”, M. W. Bayerl, M. S. Brandt, T. Graf, O. Ambacher, J. A. Majewski, M. Stutzmann, D. J. As, K. LischkaElectron spin resonance experiments were performed on Si-doped wurtzite and zinc-blende GaN and Si-doped wurtzite AlxGa1-xN alloys with x=0.15, 0.32, 0.52, 0.75, and 1. For zinc-blende GaN, an isotropic g factor of 1.9475 is found. The g tensors of the silicon effective mass... (Read more)
- 221. Phys. Rev. Lett. 87, 235501 (2001) , “Thermal Double Donors and Quantum Dots”, J. Coutinho, R. Jones, L. I. Murin, V. P. Markevich, J. L. Lindström, S. Öberg, P. R. Briddon.Combined local mode spectroscopy and ab initio modeling are used to demonstrate for the first time that oxygen atoms in thermal double donors (TDD) in Si are in close proximity. The observed vibrational modes in 16O, 18O, and mixed isotopic samples are consistent with a model... (Read more)
- 222. Phys. Rev. Lett. 87, 165506 (2001) , “Defect Generation by Hydrogen at the Si-SiO2 Interfaces”, S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf, and S. T. PantelidesHydrogen is known to passivate Si dangling bonds at the Si-SiO 2 interface, but the subsequent arrival of H + at the interface causes depassivation of Si-H bonds. Here we report first-principles density functional calculations, showing that, contrary to conventional... (Read more)
- 223. Phys. Rev. Lett. 86, 5522-5525 (2001) , “E' Centers in Amorphous SiO2 Revisited: A New Look at an Old Problem”, T. Uchino, M. Takahashi, T. YokoWe present theoretical evidence that the paramagnetic E? defect centers in amorphous silicon dioxide ( a-SiO2) do not have the same microscopic structures as those well-defined in the corresponding crystalline counterparts such as ?-quartz. We then present alternative models of... (Read more)
- 224. Phys. Rev. Lett. 86, 4560-4563 (2001) , “Structure and Generation Mechanism of the Peroxy-Radiacal Defect in Amorphous Silica”, T. Uchino, M. Takahashi, and T. YokoWe provide a new model of the peroxy-radical defect in amorphous silica on the basis of quantum-chemical calculations applied to clusters of atoms to model the defect. In this model, the 29Si hyperfine splittings of the peroxy radical arise from a single silicon, in agreement with the... (Read more)
- 225. 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)
- 226. 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)
- 227. 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)
- 228. J. Phys.: Condens. Matter 12, 10029-10037 (2000) , “New physics ofthe 30° partial dislocation in silicon revealed through ab initio calculation”, G. Csányi, T. D. Engeness, S. Ismail-Beigi, T. A. Arias.On the basis of ab initio calculation, we propose a new structure for the fundamental excitation of the reconstructed 30° partial dislocation in silicon. This soliton has a rare structure involving a fivefold-coordinated atom near the dislocation core. The unique electronic structure... (Read more)
- 229. Phys. Rev. B 62, 6854 (2000) , “Spin state of vacancies: From magnetic Jahn-Teller distortions to multiplets”, A. Zywietz, J. Furthmüller, 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)
- 230. Phys. Rev. B 62, 12923-12926 (2000) , “Electron paramagnetic resonance of Cu(d9) in GaN”, C. Bozdog, K. H. Chow, G. D. Watkins, H. Sunakawa, N. Kuroda, A. UsuiElectron paramagnetic resonance of Cu2+(d9) has been detected optically in the visible and near-infrared luminescence of wurtzite GaN. Its effective S=1/2 spin Hamiltonian parameters are g‖=±0.20(5), g⊥=+1.549(1), and... (Read more)
- 231. Phys. Rev. B 61, 8393-8403 (2000) , “Dissociation Kinetics of Hydrogen-Passivated Pb Defects at the (111)Si/SiO2 Interface”, A. Stesmans.An electron-spin-resonance study has been carried out, both isothermally and isochronically, of the recovery under vacuum annealing from the hydrogen passivated state (symbolized as HPb) of paramagnetic Pb centers (Si3?Si•) at the (111)Si/SiO2... (Read more)
- 232. Phys. Rev. B 61, 13655 (2000) , “Intravacancy transition energies in 3C- and 4H-SiC”, A. Zywietz, J. Furthmüller, 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)
- 233. 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)
- 234. Phys. Rev. B 61, 12602 (2000) , “Phosphorus-related deep donor in SiC”, A. Gali, P. Deák, 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)
- 235. Phys. Rev. Lett. 85, 2773-2776 (2000) , “Dangling Bond Defects at Si-SiO2 Interfaces: Atomic Structure of the Pb1 Center”, A. Stirling, A. Pasquarello, J.-C. Charlier, R. CarUsing a first-principles approach, we characterize dangling bond defects at Si-SiO2 interfaces by calculating hyperfine parameters for several relaxed structures. Interface models, in which defect Si atoms remain close to crystalline sites of the substrate upon relaxation, successfully... (Read more)
- 236. Phys. Rev. Lett. 85, 2324-2327 (2000) , “Fast Diffusion of H and Creation of Dangling Bonds in Hydrogenated Amorphous Silicon Studied by in situ ESR”, U. K. Das, T. Yasuda, and S. YamasakiThe interaction of atomic hydrogen with a-Si:H films was studied by means of in situ ESR during H plasma treatment. H diffuses into the a-Si:H film and creates additional Si dangling bonds (∼1013 cm -2). We observed a high diffusion coefficient (>10-10  cm... (Read more)
- 237. 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)
- 238. Phys. Rev. B 59, 15166 (1999) , “Vacancies in SiC: Influence of Jahn-Teller distortions, spin effects, and crystal structure”, A. Zywietz, J. Furthmüller, 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)
- 239. Phys. Rev. Lett. 83, 372 (1999) , “Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica”, Peter E. Blöchl and James H. StathisHydrogen-related defects in oxygen-deficient silica, representing the material of a thermal gate oxide, are analyzed using first-principles calculations. Energetics and charge-state levels of oxygen vacancies, hydrogen, and their complexes in the silica framework are mapped out. The neutral hydrogen... (Read more)
- 240. phys. stat. sol. (b) 210, 13 (1999) , “Neutral Vacancies in Group-IV Semiconductors”, A. Zywietz, J. Furthmüller, F. BechstedtAb initio plane-wave-supercell calculations are performed for the neutral monovacancies in silicon, silicon carbide and diamond using ultrasoft non-normconserving Vanderbilt pseudopotentials. We study the structure, the energetics and the single-particle energy spectrum. The local symmetry, the... (Read more)
- 241. Nature 396, 58-60 (1998) , “Interface structure between silicon and its oxide by first-principles molecular dynamics”, A. Pasquarello, M. S. Hybertsen, R. CarThe requirement for increasingly thin (<50 Ã…) insulating oxide layers in silicon-based electronic devices highlights the importance of characterizing the Si–SiO2 interface structure at the atomic scale. Such a characterization relies to a large extent on an understanding of the atomic-scale mechanisms that govern the oxidation process. The widely used Deal–Grove model invokes a two-step process in which oxygen first diffuses through the amorphous oxide network before attacking the silicon substrate, resulting in the formation of new oxide at the buried interface1. But it remains unclear how such a process can yield the observed near-perfect interface2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12. Here we use first-principles molecular dynamics13, 14, 15 to generate a model interface structure by simulating the oxidation of three silicon layers. The resulting structure reveals an unexpected excess of silicon atoms at the interface, yet shows no bonding defects. Changes in the bonding network near the interface occur during the simulation via transient exchange events wherein oxygen atoms are momentarily bonded to three silicon atoms — this mechanism enables the interface to evolve without leaving dangling bonds. (Read more)
- 242. Phys. Rev. B 58, 9845 (1998) , “Theory of Carbon-Carbon Pairs in Silicon”, R. B. Capaz, A. Dal Pino, Jr., J. D. Joannopoulos.Interstitial-substitutional carbon pairs (CiCs) in silicon display interesting metastable behavior associated with two different structural configurations. In this work, we perform extensive ab initio calculations on this system. Our results show the following. (i) The... (Read more)
- 243. Phys. Rev. B 57, 6243 (1998) , “Antisites in silicon carbide”, L. Torpo, S. Pöykkö, and R. M. NieminenTen years ago, deep-level-transient-spectroscopy (DLTS) signals, assigned to centers labeled as H1, H2, H3, and E2, have been detected in neutron-irradiated 3C SiC. The H centers were believed to be the primary point defects and the E2 center a secondary defect, which forms after the H centers start... (Read more)
- 244. phys. stat. sol. (b) 210, 415-427 (1998) , “The Microscopic and Electronic Structure of Shallow Donors in SiC”, S. Greulich-WeberNitrogen donors in 6H-, 4H- and 3C-SiC were investigated using conventional electron paramagnetic resonance (EPR) and electron nuclear double resonance (ENDOR) and the experimental results are discussed. An attempt is presented to interpret the experimentally found large differences in hyperfine... (Read more)
- 245. phys. stat. sol. (b) 210, 13 (1998) , “Neutral Vacancies in Group-IV Semiconductors”, A. Zywietz, J. Furthmüller, F. BechstedtAb initio plane-wave-supercell calculations are performed for the neutral monovacancies in silicon, silicon carbide and diamond using ultrasoft non-normconserving Vanderbilt pseudopotentials. We study the structure, the energetics and the single-particle energy spectrum. The local symmetry, the... (Read more)
- 246. Phys. Rev. B 56, 7384 (1997) , “Negatively charged Si vacancy in 4H SiC: A comparison between theory and experiment”, T. Wimbauer, B. K. Meyer, A. Hofstaetter, A. Scharmann, H. OverhofWe use electron paramagnetic resonance and electron nuclear double resonance to identify the negatively charged Si vacancy in neutron-irradiated 4H SiC. The identification is based on resolved ligand hyperfine interactions with carbon and silicon nearest and next nearest neighbors and on the... (Read more)
- 247. Phys. Rev. B 55, 2188-2194 (1997) , “Dynamic Properties of Interstitial Carbon and Carbon-Carbon Pair Defects in Silicon”, P. Leary, R. Jones, S. Öberg, V. J. B. Torres.Interstitial carbon, Ci, defects in Si exhibit a number of unexplained features. The Ci defect in the neutral charge state gives rise to two almost degenerate vibrational modes at 920 and 931 cm-1 whose 2:1 absorption intensity ratio naturally suggests a trigonal... (Read more)
- 248. 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)
- 249. Phys. Lett. A 213, 89-92 (1996) , “Ground-state zero-field splitting of Mn2+ ions in ZnO and CdSe crystals”, Xiao-Yu KuangZnO and CdSe crystals have similar hexagonal wurtzite structures with a contraction along the c-axis of the crystal, but contrary electronic fine structures for ZnO:Mn2+ (D < 0) and CdSe:Mn2+ (D > 0) have been found in EPR experiments. We demonstrate that the ground-state splitting in ZnO:Mn2+... (Read more)
- 250. Phys. Rev. B 47, 3620-3625 (1993) , “{H,B}, {H,C}, and {H,Si} pairs in silicon and germanium”, Dj. M. Maric, P. F. Meier, S. K. EstreicherThe interactions between interstitial H and substitutional B, C, and Si in crystalline silicon and germanium are studied in molecular clusters at the ab initio Hartree-Fock level with large basis sets. The energetics, electronic structures, and relative stabilities of these pairs are determined. Our... (Read more)
- 251. Phys. Rev. B 46, 12335 (1992) , “Microscopic mechanism of atomic diffusion in Si under pressure ”, Osamu Sugino and Atsushi OshiyamaWe have performed the first-principles total-energy calculations on the atomic diffusion of group-V impurities in Si, and have revealed the pressure effect on the activation energy of the diffusion. For the vacancy mechanism, the activation energies for P, As, and Sb decrease with pressure. For the... (Read more)
- 252. Phys. Rev. B 39, 10791-10808 (1989) , “Theory of hydrogen diffusion and reactions in crystalline silicon”, Chris G. Van de Walle, P. J. H. Denteneer, Y. Bar-Yam, and S. T. PantelidesThe behavior of hydrogen in crystalline silicon is examined with state-of-the-art theoretical techniques, based on the pseudopotential-density-functional method in a supercell geometry. Stable sites, migration paths, and barriers for different charge states are explored and displayed in total-energy... (Read more)
- 253. Phys. Rev. B 38, 9674-9685 (1988) , “Hyperfine interactions in cluster models of the Pb defect center”, M. Cook, C. T. WhiteHyperfine interactions in the Pb center (denoted schematically as Si3?Si?) at the Si(111)/SiO2 interface have been studied with use of spin-polarized self-consistent multiple-scattering X? calculations on Si22H21/Si6O18... (Read more)
- 254. Phys. Rev. B 38, 12752(R) (1988) , “Formation energies, abundances, and the electronic structure of native defects in cubic SiC”, C. Wang, J. Bernholc, R. F. DavisThe relative abundance of native point defects in cubic SiC has been studied via ab initio calculations as a function of composition and the Fermi-level position. For Si-rich cubic SiC, the SiC antisite is the dominant defect in n-type material, while the carbon vacancy, which is a double... (Read more)
- 255. Phys. Rev. B 36, 9638-9648 (1987) , “Theory of the Pb center at the <111> Si/SiO2 interface”, A. H. EdwardsWe present a series of semiempirical calculations on threefold-coordinated silicon at the ?111? Si/SiO2 interface. These were performed on finite clusters of atoms with use of hydrogen terminators in an unrestricted Hartree-Fock formalism wherein we include lattice relaxations. We have... (Read more)
- 256. J. Appl. Phys. 59, 3255-3266 (1986) , “Thermodynamic and Kinetic Considerations on the Equilibrium Shape for Thermally Induced Microdefects in Czochralski Silicon”, W. A. Tiller, S. Hahn, F. A. Ponce.Using thermodynamic and kinetic considerations, we explain the quasiequilibrium, morphological, and structural characteristics of thermally induced oxide precipitates in Czochralski silicon. A model based upon the formation of Frenkel defects at the silicon/silica interface is used to explain the... (Read more)
- 257. Phys. Rev. B 34, 3610-3619 (1986) , “Dipolar interactions between dangling bonds at the (111) Si-SiO2 interface”, K. L. Brower, T. J. HeadleyIn this paper a computational model is developed which allows one to calculate the contribution to the Zeeman linewidth arising from magnetic dipole-dipole interactions between unpaired electrons in the dilute limit, which in our specific application correspond to dangling bonds (Pb... (Read more)
- 258. J. Appl. Phys. 54, 179-183 (1983) , “The Mechanism of the Enhancement of Divacancy Production by Oxygen During Electron Irradiation of Silicon. II. Computer Modeling”, G. S. Oehrlein, I. Krafcsik, J. L. Lindström, A. E. Jaworowski, and J. W. CorbettNumerical tests of possible models for the oxygen dependence of the divacancy introduction rate in silicon electron irradiated at room temperature were performed on a computer. Only the model in which oxygen traps Si self-interstitials can reproduce all the experimental data. Our modeling results... (Read more)
- 259. Sov. Phys. Solid State 23, 2126 (1981) , “Electron spin resonance of exchange-coupled vacancy pairs in hexagonal silicon carbide”, V. S. Va?ner, V. A. ll’in
- 260. Solid State Physics 5, 258-319 (1957) , Academic Press, New York (Edited by F. Seitz, D. Turnbull) , “Shallow Impurity States in Silicon and Germanium”, W. KohnI. Introduction (p.258): II. Emprical Properties (p.261): 1. Energy Levels (p.261), a. Ionization Energies, b. Spectra of Excited States, 2. Spin Resonance (p.266), a. Electron Spin Resonance, b. Double Resonance, 3. Static Magnetic Susceptibility (p.271), III. Structure of Donor States (p.271): 4. Conduction Bands of Silicon and Germanium (p.271), a. Silicon, b. Germanium, 5. Effective Mass Theory of Donor States (p.274), a. Single Band Minimum at k=0, b. Several Conduction Band Minima, c. Matrix Elements for Radiative Transitions, 6. Numerical Results and Comparison with Experiments (p.285), a. Energy Levels, b. Wave Functions, 7. Corrections to the Effective Mass Formalism (p.289), a. General Considerations, b. Corrected Wave Functions, c. Comparison with Experiment, IV. Structure of Acceptor States (p.297): 8. Valence Bands of Silicon and Germanium (p.297), a. Silicon, b. Germanium, 9. Effective Mass Equations for Acceptor States (p.300), 10. Approximate Solutions and Comparison with Experiment (p.301) a. Germanium b. Silicon V.Effects of Strains and of Static Electric and Magnetic Fields (p.306): 11. Strains (p.306) a. Donor States, b. Acceptor States, 12. Stark Effect (p.311)
- 261. Phys. Rev. 98, 915 (1955) , “Theory of Donor States in Silicon”, W. Kohn, J. M. Luttinger.By using the recently measured effective masses for n-type Si, m1=0.98 m and m2=0.19 m, approximate solutions of the resulting effective mass Schroedinger equation are obtained. The accuracy of the solutions was tested in the limiting cases where... (Read more)
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All papers (3399)
Updated at 2010-07-20 16:50:39
Updated at 2010-07-20 16:50:39
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1329 | untagged |
Materials
(111 tags)
Others(101 tags)
Technique
(46 tags)
Details
(591 tags)
Bond(35 tags)
Defect(interstitial)(18 tags)
Defect(vacancy)(15 tags)
Defect-type(19 tags)
Element(65 tags)
Energy(8 tags)
Isotope(56 tags)
Label(303 tags)
Sample(17 tags)
Spin(8 tags)
Symmetry(15 tags)