Dynamic Tests of High Strength Concrete Cylinders

Idaho National Laboratory engineers collaborated

Coupled-barrier diffusion: the case of oxygen in silicon

Oxygen migration in silicon corresponds to an apparently simple jump between neighboring bridge sites. Yet, extensive theoretical calculations have so far produced conflicting results and have failed to provide a satisfactory account of the observed $2.5$ eV activation energy. We report a comprehensive set of first-principles calculations that demonstrate that the seemingly simple oxygen jump is actually a complex process involving coupled barriers and can be properly described quantitatively in terms of an energy hypersurface with a ``saddle ridge'' and an activation energy of $\sim 2.5$ eV. Earlier calculations correspond to different points or lines on this hypersurface.Comment: 4 Figures available upon request. Accepted for publication in Phys. Rev. Let

Thermodynamic Behavior of a Model Covalent Material Described by the Environment-Dependent Interatomic Potential

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon exhibits a range of unusual properties typically found in more complex materials, such as the existence of two structurally distinct disordered phases, a density decrease upon melting of the low-temperature amorphous phase, and negative thermal expansion coefficients for both the crystal (at high temperatures) and the amorphous phase (at all temperatures). Structural differences between the two disordered phases also lead to a first-order transition between them, which suggests the existence of a second critical point, as is believed to exist for amorphous forms of frozen water. For EDIP-Si, however, the unusual behavior is associated not only with the open nature of tetrahedral bonding but also with a competition between four-fold (covalent) and five-fold (metallic) coordination. The unusual behavior of the model and its unique ability to simulation the liquid/amorphous transition on molecular-dynamics time scales make it a suitable prototype for fundamental studies of anomalous thermodynamics in disordeered systems.Comment: 48 pages (double-spaced), 13 figure

Structure and energetics of the Si-SiO_2 interface

Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline and the oxide is amorphous, the interface is essentially perfect, with an extremely low density of dangling bonds or other electrically active defects. With the continual decrease of device size, the nanoscale structure of the silicon/oxide interface becomes more and more important. Yet despite its essential role, the atomic structure of this interface is still unclear. Using a novel Monte Carlo approach, we identify low-energy structures for the interface. The optimal structure found consists of Si-O-Si "bridges" ordered in a stripe pattern, with very low energy. This structure explains several puzzling experimental observations.Comment: LaTex file with 4 figures in GIF forma

Modeling transport through single-molecule junctions

Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric 1,4-Bis((2'-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene molecule symmetrically coupled to two gold electrodes [Reichert et al., Phys. Rev. Lett. Vol.88 (2002), pp. 176804]. Owing to this model, the accurate values of the current flowing through such junction can be obtained by utilizing basic fundamentals and coherently deriving model parameters. Furthermore, the influence of the charging effect on the transport characteristics is emphasized. In particular, charging-induced reduction of conductance gap, charging-induced rectification effect and charging-generated negative value of the second derivative of the current with respect to voltage are observed and examined for molecular complex.Comment: 8 pages, 3 figure

Auxiliary-level-assisted operations with charge qubits in semiconductors

We present a new scheme for rotations of a charge qubit associated with a singly ionized pair of donor atoms in a semiconductor host. The logical states of such a qubit proposed recently by Hollenberg et al. are defined by the lowest two energy states of the remaining valence electron localized around one or another donor. We show that an electron located initially at one donor site can be transferred to another donor site via an auxiliary molecular level formed upon the hybridization of the excited states of two donors. The electron transfer is driven by a single resonant microwave pulse in the case that the energies of the lowest donor states coincide or two resonant pulses in the case that they differ from each other. Depending on the pulse parameters, various one-qubit operations, including the phase gate, the NOT gate, and the Hadamard gate, can be realized in short times. Decoherence of an electron due to the interaction with acoustic phonons is analyzed and shown to be weak enough for coherent qubit manipulation being possible, at least in the proof-of-principle experiments on one-qubit devices.Comment: Extended version of cond-mat/0411605 with detailed discussion of phonon-induced decoherence including dephasing and relaxation; to be published in JET

Calculation of The Band Gap Energy and Study of Cross Luminescence in Alkaline-Earth Dihalide Crystals

The band gap energy as well as the possibility of cross luminescence processes in alkaline-earth dihalide crystals have been calculated using the ab initio Perturbed-Ion (PI) model. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. In order to study the possibility of ocurrence of cross luminescence in these materials, the energy difference between the valence band and the upmost core band for some representative crystals has been calculated. Both calculated band gap energies and cross luminescence predictions compare very well with the available experimental results.Comment: LaTeX file containing 8 pages plus 1 postscript figure. Final version accepted for publication in The Journal of the Physical Society of Japan. It contains a more complete list of references, as well as a more detailed comparison with previous theoretical investigations on the subjec

Measuring the decoherence rate in a semiconductor charge qubit

We describe a method by which the decoherence time of a solid state qubit may be measured. The qubit is coded in the orbital degree of freedom of a single electron bound to a pair of donor impurities in a semiconductor host. The qubit is manipulated by adiabatically varying an external electric field. We show that, by measuring the total probability of a successful qubit rotation as a function of the control field parameters, the decoherence rate may be determined. We estimate various system parameters, including the decoherence rates due to electromagnetic fluctuations and acoustic phonons. We find that, for reasonable physical parameters, the experiment is possible with existing technology. In particular, the use of adiabatic control fields implies that the experiment can be performed with control electronics with a time resolution of tens of nanoseconds.Comment: 9 pages, 6 figures, revtex

Emerging Diluted Ferromagnetism in High-T-c Superconductors Driven by Point Defect Clusters

Defects in ceramic materials are generally seen as detrimental to their functionality and applicability. Yet, in some complex oxides, defects present an opportunity to enhance some of their properties or even lead to the discovery of exciting physics, particularly in the presence of strong correlations. A paradigmatic case is the high-temperature superconductor YBa2Cu3O7-delta(Y123), in which nanoscale defects play an important role as they can immobilize quantized magnetic flux vortices. Here previously unforeseen point defects buried in Y123 thin films that lead to the formation of ferromagnetic clusters embedded within the superconductor are unveiled. Aberration-corrected scanning transmission microscopy has been used for exploring, on a single unit-cell level, the structure and chemistry resulting from these complex point defects, along with density functional theory calculations, for providing new insights about their nature including an unexpected defect-driven ferromagnetism, and X-ray magnetic circular dichroism for bearing evidence of Cu magnetic moments that align ferromagnetically even below the superconducting critical temperature to form a dilute system of magnetic clusters associated with the point defects