Current-induced forces in atomic-scale conductors

We present a self-consistent tight-binding formalism to calculate the forces on individual atoms due to the flow of electrical current in atomic-scale conductors. Simultaneously with the forces, the method yields the local current density and the local potential in the presence of current flow, allowing a direct comparison between these quantities. The method is applicable to structures of arbitrary atomic geometry and can be used to model current-induced mechanical effects in realistic nanoscale junctions and wires. The formalism is implemented within a simple Is tight-binding model and is applied to two model structures; atomic chains and a nanoscale wire containing a vacancy.

Energy levels and radiative rates for transitions in B-like to F-like Kr ions (Kr XXXII-XXVIII)

Energy levels, radiative rates, oscillator strengths, line strengths, and lifetimes have been calculated for transitions in B-like to F-like Kr ions, Kr XXXIII-XXVIII. For the calculations, the fully relativistic GRASP code has been adopted, and results are reported for all electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the lowest 125, 236, 272, 226, and 113 levels of Kr XXXII, Kr XXXI, Kr XXX, Kr XXIX, and Kr XXVIII, respectively, belonging to the n

Geometric bonding effects in the X2Ab>1b>, A2∑+b>ub>, and B2IIb>g b>states of Lib>2b>F

Published ab-initio and pseudopotential calculations for the dialkali halide systems suggest that the preferred co-linear geometry is for the metal to approach the metal end of the alkali halide. Here, ab-initio calculations on the Li2F system reveal that the well depth on the halide side in this radical is much deeper and is a local saddle-point associated with the ionic non-linear global minima. Although many features of the pseudopotential surfaces are confirmed, significant differences are apparent including the existence of a linear excited state instead of a triangular one, a considerably deeper global minimum some 50% lower in energy and a close approach between the X2A1 and the states, with the minimum 87 kJ mol-1 below the ground state asymptote. All the results can be rationalised as the avoided crossings between a long range, covalent potential dominant within the LiLiF geometry and an ionic state that forms the global minimum. Calculations on the 3rd 2A' potential indicate that even for Li + LiF collisions at ultracold temperatures the collision dynamics could involve as many as three electronic states.

Mid-infrared a-b plane response of YBa2Cu3O7-delta as a function of doping and temperature determined by attenuated total reflection

The mid-infrared optical response of c-axis thin films of YBa2Cu3O7-delta has been studied using Otto-configuration attenuated total reflectance. The measured reflectance-angle characteristics are dominated by a strong absorption feature due to the excitation of surface plasmons, and can be modeled to determine the a-b plane dielectric function. The results show that while epsilon(i,) and therefore sigma(r), are temperature independent, \epsilon(r)\ exhibits a moderate decrease with generalized Drude analysis shows that the plasma frequency is independent of temperature, but decreases with decreasing doping. The scattering rate increases with temperature, and also increases with decreasing doping, consistent with stronger coupling in the underdoped regime. The mass-enhancement is small but increases to 30-40% at delta = 0.6. Difficulties in reconciling the results with some current theories of high-T-c materials are discussed. Finally, the surface plasmon propagation lengths and penetration depths are shown to vary systematically with doping. (C) 2003 Elsevier B.V. All rights reserved.

The mid-infrared dielectric function of NBCO in the a-b plane from 85 K to 300 K

Results are reported on the a-b plane dielectric function (epsilon) of thin-film c-axis NdBa2Cu3O7-delta with close to optimal oxygen doping (T-c similar to 90 K) in the mid-infrared (wavelength 3.392 mum) over the temperature range 85 K to 300 K. An attenuated total reflectance technique based on the excitation of surface plasmon polaritons is used. The results show that \epsilon (r)\ decreases quasi-linearly with increasing temperature, while Ei is invariant with temperature to within experimental uncertainties. Representative values are epsilon = [epsilon (r) + i epsilon (i)] = (-12.9 +/- 0.6) + i(23.0 +/- 1.5) at T similar to 295 K and epsilon = (-15.7 +/- 0.7) + i(23.5 +/- 1.1) at T similar to 90 K. The raw data an interpreted in terms of the generalized Drude model which gives effective scattering rates (1/tau*) that increase with temperature from about 3800 cm(-1) at 90 K to about 4300 cm(-1) at 295 K. There are indications of a superlinear T-dependence in the scattering, 1/tau*: a fit to a function of the form 1/tau* = A + BTalpha gives alpha = 2.8 +/- 0.7. The effective plasma frequency, omega (p)*, with an average value of approximately 21 000 cm(-1) was independent of temperature.

Temperature dependence of the mid-infrared dielectric function of YBCO in the a-b plane: a re-evaluation

The a-b plane dielectric function (epsilon) of c-axis YBa2Cu3O7-delta thin films with T-c > 85 K was measured at lambda = 3.392 mum in the temperature range 85-300 It, using an attenuated total reflectance (ATR) technique based on the excitation of surface plasmons, The results show that \epsilon (r)\ decreases quasi-linearly with increasing temperature, while Ei is invariant to temperature within experimental uncertainties. Typical values are epsilon (ab) = -23 + 16.5i at similar to 295 R and epsilon (ab) = -27 + 15.5i at similar to 90 K. A generalised Drude analysis yields effective scattering rates (1/tau*) that increase with temperature from similar to 1500 to similar to 1900 cm(-1). The temperature dependent rates best fit an equation of the form 1/tau* = a + bT(alpha) with alpha = 1.46 +/- 0.40. The effective plasma frequencies of w(p)* similar to 18,500 cm(-1) are almost independent of temperature. The uniquely detailed temperature dependence of the results confirm and consolidate data obtained by other groups using normal reflectance methods, but contradict our previously published ATR measurements. Technical shortcomings in the earlier work are identified as the source of the discrepancy. (C) 2000 Elsevier Science B.V. All rights reserved.

High pressures generated by laser driven shocks: applications to planetary physics

High power lasers are a tool that can be used to determine important parameters in the context of Warm Dense Matter, i.e. at the convergence of low-temperature plasma physics and finite-temperature condensed matter physics. Recent results concerning planet inner core materials such as water and iron are presented. We determined the equation of state, temperature and index of refraction of water for pressures up to 7 Mbar. The release state of iron in a LiF window allowed us to investigate the melting temperature near the inner core boundary conditions. Finally, the first application of proton radiography to the study of shocked material is also discussed.

Energy levels, radiative rates and electron impact excitation rates for transitions in He-like Li II, Be III, B IV and C V

We report calculations for energy levels, radiative rates and electron impact excitation rates for transitions in He-like Li II, Be III, B IV and C V. grasp (general-purpose relativistic atomic structure package) is adopted for calculating energy levels and radiative rates. For determining the collision strengths and subsequently the excitation rates, the Dirac atomic R-matrix code (darc) is used. Oscillator strengths, radiative rates and line strengths are reported for all E1, E2, M1 and M2 transitions among the lowest 49 levels of each ion. Collision strengths have been averaged over a Maxwellian velocity distribution and the effective collision strengths so obtained are reported over a wide temperature range up to 10(6) K. Comparisons have been made with similar data obtained from the flexible atomic code (FAC) to highlight the importance of resonances, included in calculations from darc, in the determination of effective collision strengths. Discrepancies between the collision strengths from darc and fac, particularly for weak transitions and at low energies, have also been discussed. Additionally, lifetimes are also listed for all calculated levels of the above four ions.

Energy levels and radiative rates for transitions in B-like to F-like Xe ions (Xe L-XLVI)

Energy levels, radiative rates, oscillator strengths, line strengths, and lifetimes have been calculated for transitions in B-like to F-like Xe ions, Xe L–XLVI. For the calculations, a fully relativistic grasp code has been adopted, and results are reported for all electric dipole, electric quadrupole, magnetic dipole, and magnetic quadrupole transitions among the lowest 125, 236, 272, 226, and 113 levels of Xe L, Xe XLIX, Xe XLVIII, Xe XLVII, and Xe XLVI, respectively, belonging to the n ⩽ 3 configurations.