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)

I. 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)

Numerical 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)

In 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 (P_b... (Read more)

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)

We 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)

The 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 Si_C antisite is the dominant defect in n-type material, while the carbon vacancy, which is a double... (Read more)

Hyperfine interactions in the P_b 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)

The 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)

We 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)

The 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)

ZnO 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)

Investigations 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)

Interstitial carbon, C_i, defects in Si exhibit a number of unexplained features. The C_i 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)

We 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)

Ab 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)

Nitrogen 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)

Ten 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)

Interstitial-substitutional carbon pairs (C_iC_s) 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)

The requirement for increasingly thin (<50 Å) 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 interface^{2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12}. Here we use first-principles molecular dynamics^{13, 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)

Ab 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)

Hydrogen-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)

We 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)

We 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)