1,568 research outputs found
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 norm of the slip. We obtain a sharp-interface limit
of the model within the framework of -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
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