The electronic structure of amorphous silica: A numerical study

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates from the liquid state to a glass, thus giving access to glass-like configurations with different degrees of disorder [Phys. Rev. B 54, 15808 (1996)]. The electronic structure is described by a tight-binding Hamiltonian. We study the influence of the degree of disorder on the density of states, the localization properties, the optical absorption, the nature of defects within the mobility gap, and on the fluctuations of the Madelung potential, where the disorder manifests itself most prominently. The experimentally observed mismatch between a photoconductivity threshold of 9 eV and the onset of the optical absorption around 7 eV is interpreted by the picture of eigenstates localized by potential energy fluctuations in a mobility gap of approximately 9 eV and a density of states that exhibits valence and conduction band tails which are, even in the absence of defects, deeply located within the former band gap.Comment: 21 pages of Latex, 5 eps figure

Singular kernels, multiscale decomposition of microstructure, and dislocation models

We consider a model for dislocations in crystals introduced by Koslowski, Cuiti\~no and Ortiz, which includes elastic interactions via a singular kernel behaving as the $H^{1/2}$ norm of the slip. We obtain a sharp-interface limit of the model within the framework of $\Gamma$-convergence. From an analytical point of view, our functional is a vector-valued generalization of the one studied by Alberti, Bouchitt\'e and Seppecher to which their rearrangement argument no longer applies. Instead we show that the microstructure must be approximately one-dimensional on most length scales and exploit this property to derive a sharp lower bound

Spectra of magnetic perturbations triggered by pellets in JET plasmas

Aiming at investigating edge localised mode (ELM) pacing for future application on ITER, experiments have been conducted on JET injecting pellets in different plasma configurations, including high confinement regimes with type-I and type-III ELMs, low confinement regimes and Ohmically heated plasmas. The magnetic perturbations spectra and the toroidal mode number, n, of triggered events are compared with those of spontaneous ELMs using a wavelet analysis to provide good time resolution of short-lived coherent modes. It is found that—in all these configurations—triggered events have a coherent mode structure, indicating that pellets can trigger an MHD event basically in every background plasma. Two components have been found in the magnetic perturbations induced by pellets, with distinct frequencies and toroidal mode numbers. In high confinement regimes triggered events have similarities with spontaneous ELMs: both are seen to start from low toroidal mode numbers, then the maximum measured n increases up to about 10 within 0.3 ms before the ELM burst

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core–valence interactions), which yields systematic improvements both for ground-state and excited-state properties. In this Article, we describe the underlying theoretical formalism of the OMx methods and their implementation in full detail, and we report all relevant OMx parameters for hydrogen, carbon, nitrogen, oxygen, and fluorine. For a standard set of mostly organic molecules commonly used in semiempirical method development, the OMx results are found to be superior to those from standard MNDO-type methods. Parametrized Grimme-type dispersion corrections can be added to OM2 and OM3 energies to provide a realistic treatment of noncovalent interaction energies, as demonstrated for the complexes in the S22 and S66×8 test sets

Electron Impact Ionization Close to the Threshold: Classical Calculations

In this paper we present Classical Trajectory Monte Carlo (CTMC) calculations for single and multiple electron ionization of Argon atoms and ions in the threshold region. We are able to recover the Wannier exponents a for the power-law behavior of the cross section s versus excess energy: the exact value of the exponent as well as the existence of its saturation for multiple ionization appear to be related to how the total binding energy is shared between target electrons.Comment: 9 pages. To be published in Journal of Physics

Three-Dimensional Quantum Percolation Studied by Level Statistics

Three-dimensional quantum percolation problems are studied by analyzing energy level statistics of electrons on maximally connected percolating clusters. The quantum percolation threshold \pq, which is larger than the classical percolation threshold \pc, becomes smaller when magnetic fields are applied, i.e., \pq(B=0)>\pq(B\ne 0)>\pc. The critical exponents are found to be consistent with the recently obtained values of the Anderson model, supporting the conjecture that the quantum percolation is classified onto the same universality classes of the Anderson transition. Novel critical level statistics at the percolation threshold is also reported.Comment: to appear in the May issue of J. Phys. Soc. Jp