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- 1. Phys. Rev. B 75, 035211 (2007) , “Self- and foreign-atom diffusion in semiconductor isotope heterostructures. II. Experimental results for silicon”, H. Bracht, H. H. Silvestri, I. D. Sharp, and E. E. HallerWe report the diffusion of boron, arsenic, and phosphorus in silicon isotope multilayer structures at temperatures between 850 °C and 1100 °C. The diffusion of all dopants and self-atoms at a given temperature is modeled with the same setting of all native-point-defect-related parameters.... (Read more)
- 2. Phys. Rev. B 75, 014102 (2007) , “First-principles study of vacancy formation in hydroxyapatite”, Katsuyuki Matsunaga and Akihide KuwabaraFirst-principles plane-wave calculations were performed for hydroxyapatite (HAp) in order to investigate the electronic structure and vacancy formation mechanisms. The HAp unit cell contains PO4 tetrahedra and OH groups formed by covalent P-O and H-O bonds. Ca ions play a role for... (Read more)
- 3. Phys. Rev. B 74, 195202 (2006) , “Interstitial-mediated mechanisms of As and P diffusion in Si: Gradient-corrected density-functional calculations”, Scott A. Harrison, Thomas F. Edgar, and Gyeong S. HwangGradient-corrected density-functional calculations are used to determine the structure, stability, and diffusion of arsenic-interstitial and phosphorus-interstitial pairs in the positive, neutral, and negative charge states. For both cases, our calculations show that the neutral pair will be... (Read more)
- 4. 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)
- 5. Phys. Rev. B 74, 035202 (2006) , “Computation of the Stark effect in P impurity states in silicon”, A. Debernardi, A. Baldereschi, and M. FanciulliWe compute within the effective-mass theory and without adjustable parameters the Stark effect for shallow P donors in Si with anisotropic band structure. Valley-orbit coupling is taken into account in a nonperturbative way and scattering effects of the impurity core are included to properly... (Read more)
- 6. Phys. Rev. B 73, 193203 (2006) , “Theoretical study of the phosphorus vacancy in ZnGeP2”, Xiaoshu Jiang, M. S. Miao, and Walter R. L. LambrechtFirst-principles calculations are presented for the phosphorus vacancy VP in ZnGeP2, using full-potential linearized muffin-tin orbital supercell local density functional theory calculations. We find the VP to have a high energy of formation compared to... (Read more)
- 7. Phys. Rev. B 73, 075201 (2006) , “Electron paramagnetic resonance and theoretical studies of shallow phosphorous centers in 3C-, 4H-, and 6H-SiC”, N. T. Son, A. Henry, J. Isoya, M. Katagiri, T. Umeda, A. Gali, E. JanzénContinuous-wave (cw) electron paramagnetic resonance (EPR) at both X-band and W-band frequencies, pulsed-EPR, and pulsed electron nuclear double resonance (ENDOR) were used to study phosphorus shallow donors in 3C-, 4H-, and 6H-SiC doped with phosphorus (P) during... (Read more)
- 8. Phys. Rev. Lett. 97, 226401 (2006) , “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)”, Magnus Hedström, Arno Schindlmayr, Günther Schwarz, and Matthias SchefflerWe propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at... (Read more)
- 9. Physica B 376-377, 358-361 (2006) , “Pulsed EPR studies of Phosphorus shallow donors in diamond and SiC”, J. Isoya, M. Katagiri, T. Umeda, S. Koizumi, H. Kanda, N. T. Son, A. Henry, A. Gali, E. JanzénPhosphorus shallow donors having the symmetry lower than Td are studied by pulsed EPR. In diamond:P and 3C–SiC:P, the symmetry is lowered to D2d and the density of the donor wave function on the phosphorus atom exhibits a predominant p-character. In 4H–SiC:P with the site symmetry of... (Read more)
- 10. 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)
- 11. 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)
- 12. 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)
- 13. 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)
- 14. 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)
- 15. 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)
- 16. 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)
- 17. 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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