SrTiO3(001)(2x1) reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images

(1x1) and (2x1) reconstructions of the (001) SrTiO3 surface were studied using the first-principles full-potential linear muffin-tin orbital method. Surface energies were calculated as a function of TiO2 chemical potential, oxygen partial pressure and temperature. The (1x1) unreconstructed surfaces were found to be energetically stable for many of the conditions considered. Under conditions of very low oxygen partial pressure the (2x1) Ti2O3 reconstruction [Martin R. Castell, Surf. Sci. 505, 1 (2002)] is stable. The question as to why STM images of the (1x1) surfaces have not been obtained was addressed by calculating charge densities for each surface. These suggest that the (2x1) reconstructions would be easier to image than the (1x1) surfaces. The possibility that the presence of oxygen vacancies would destabilise the (1x1) surfaces was also investigated. If the (1x1) surfaces are unstable then there exists the further possibility that the (2x1) DL-TiO2 reconstruction [Natasha Erdman Nature (London) 419, 55 (2002)] is stable in a TiO2-rich environment and for p(O2)>10(-18) atm.

Bismuth embrittlement of copper is an atomic size effect

Embrittlement by the segregation of impurity elements to grain boundaries is one of a small number of phenomena that can lead to metallurgical failure by fast fracture(1). Here we settle a question that has been debated for over a hundred years(2): how can minute traces of bismuth in copper cause this ductile metal to fail in a brittle manner? Three hypotheses for Bi embrittlement of Cu exist: two assign an electronic effect to either a strengthening(3) or weakening(4) of bonds, the third postulates a simple atomic size effect(5). Here we report first principles quantum mechanical calculations that allow us to reject the electronic hypotheses, while supporting a size effect. We show that upon segregation to the grain boundary, the large Bi atoms weaken the interatomic bonding by pushing apart the Cu atoms at the interface. The resolution of the mechanism underlying grain boundary weakening should be relevant for all cases of embrittlement by oversize impurities.

Macroturbulent and rotational broadening in the spectra of B-type supergiants.

The absorption-line spectra of early B-type supergiants show significant broadening that implies that an additional broadening mechanism (characterized here as `macroturbulence') is present in addition to rotational broadening. Using high-resolution spectra with signal-to-noise ratios of typically 500, we have attempted to quantify the relative contributions of rotation and macroturbulence, but even with data of this quality significant problems were encountered. However, for all our targets, a model where macroturbulence dominates and rotation is negligible is acceptable; the reverse scenario leads to poor agreement between theory and observation. Additionally, there is marginal evidence for the degree of broadening increasing with line strength, possibly a result of the stronger lines being formed higher in the atmosphere. Acceptable values of the projected rotational velocity are normally less than or equal to 50 km s-1, which may also be a typical upper limit for the rotational velocity. Our best estimates for the projected rotational velocity are typically 10-20 km s-1 and hence compatible with this limit. These values are compared with those predicted by single star evolutionary models, which are initially rapidly rotating. It is concluded that either these models underestimate the rate of rotational breaking or some of the targets may be evolving through a blue loop or are binaries.

A non-LTE analysis of the spectra of two narrow lined main sequence stars in the SMC

An analysis of high-resolution VLT/UVES spectra of two B-type main sequence stars, NGC 346-11 and AV 304, in the Small Magellanic Cloud (SMC), has been undertaken, using the non-LTE tlusty model atmospheres to derive the stellar parameters and chemical compositions of each star. The chemical compositions of the two stars are in reasonable agreement. Moreover, our stellar analysis agrees well with earlier analyses of H II regions. The results derived here should be representative of the current base-line chemical composition of the SMC interstellar medium as derived from B-type stars.

Positronium scattering by atomic hydrogen with inclusion of target excitation channels

Calculations are reported for positronium (Ps) scattering by atomic hydrogen (H) in the energy range 0-6.5 eV in a coupled- pseudostate approximation in which excitation and ionization channels of both the Ps and the H are taken into account. The approximation contains an accurate representation of the van der Waals coefficient. Results are presented for phase shifts, scattering lengths, effective ranges, and various cross sections including partial wave, total, and ortho-para conversion cross sections. An analysis of the possible spin transitions is provided and the energy of the positronium hydride (PsH) bound state is determined. Substantial differences are found from earlier work within the frozen target approximation, now clearly confirming the importance of target excitation channels. Good agreement is obtained with recent calculations of S-wave phase shifts and scattering lengths using the stabilization method. Convergence to the exact binding energy for PsH appears to be slow. Resonances corresponding to unstable states of the positron orbiting H- are seen in the electronic spin singlet partial waves. The importance of the H- formation channel is discussed.

Fully differential cross sections for transfer ionization - a sensitive probe of high level correlation effects in atoms

The transfer ionization process offers a unique opportunity to study radial and angular electron correlations in the helium atom. We report calculations for the multiple differential cross sections of the transfer ionization process p + He --> H + He++ + e(-). The results of these calculations demonstrate the strong sensitivity of the fully differential cross sections to fine details of electron correlation in the target atom. Specifically, angular electron correlation in the ground state of helium results in a broad peak in the electron emission spectra in the backward direction, relative to the incoming beam. Our model explains some of the key effects observed in measurements of multiple differential cross sections using the COLTRIMS technique.

Atomic collisions involving positrons

In this short review we look at bound states, positron-atom scattering. positronium-atom scattering. positronium-positronium scattering, cold antihydrogen and annihilation. (c) 2005 Published by Elsevier B.V.

Ionization of atomic hydrogen and He+ by slow antiprotons

We study the ionization of H(1s), He+(1s) and He+(2s) by antiprotons in the energy range from 0.1 to 500 keV. We adopt a semiclassical single centre close-coupling approach in which the wavefunction for the electron is expanded in a B-spline basis centred on the nucleus of the atom/ion. Comparison is made with existing theoretical calculations and available experimental data. The results are encouraging.

Emission lines of Na-like ions in spectra obtained with the Solar EUV Research Telescope and Spectrograph (SERTS)

Theoretical emission-line ratios involving transitions in the 236-412 Angstrom wavelength range are presented for the Na-like ions Ar viii, Cr xiv, Mn xv, Fe xvi, Co xvii, Ni xviii and Zn xx. A comparison of these with an extensive data set of the solar active region, quiet-Sun, subflare and off-limb observations, obtained during rocket flights by the Solar EUV Research Telescope and Spectrograph (SERTS), reveals generally very good agreement between theory and experiment. This indicates that most of the Na-like ion lines are reliably detected in the SERTS observations, and hence may be employed with confidence in solar spectral analyses. However, the features in the SERTS spectra at 236.34 and 300.25 Angstrom, originally identified as the Ni xviii 3p (2) P-3/2 -3d (2) D- 3/2 and Cr xiv 3p (2) P-3/2 -3d (2) D-5/2 transitions, respectively, are found to be due to emission lines of Ar xiii (236.34 Angstrom) and possibly S v or Ni vi (300.25 Angstrom). The Co xvii 3s (2) S-3p (2) P-3/2 line at 312.55 Angstrom is always badly blended with an Fe xv feature at the same wavelength, but Mn xv 3s (2) S-3p (2) P-1/2 at 384.75 Angstrom may not always be as affected by second-order emission from Fe xii 192.37 Angstrom as previously thought. On the other hand, we find that the Zn xx 3s (2) S-3p (2) P-3/2 transition can sometimes make a significant contribution to the Zn xx/Fe xiii 256.43- Angstrom blend, and hence care must be taken when using this feature as an Fe xiii electron density diagnostic. A line in the SERTS-89 active region spectrum at 265.00 Angstrom has been re-assessed, and we confirm its identification as the Fe xvi 3p (2) P-3/2 -3d (2) D-3/2 transition.

Extreme-ultraviolet emission lines of S X in solar flare and active region spectra

R-matrix calculations of electron impact excitation rates in N- like S x are used to derive theoretical emission-line intensity ratios involving 2s(2)2p(3)-2s2p(4) transitions in the 189-265 Angstrom wavelength range. A comparison of these with observational data for solar flares and active regions, obtained with the Naval Research Laboratory's S082A spectrograph on board Skylab and the Solar EUV Rocket Telescope and Spectrograph, reveals that many of the S x lines in the spectra are badly blended with emission features from other species. However, the intensity ratios I(228.70 Angstrom)/I(264.24 Angstrom) and I(228.70 Angstrom)/I(259.49 Angstrom) are found to provide useful electron density diagnostics for flares, although the latter cannot be employed for active regions, because of blending of the 259.49 Angstrom line with an unidentified transition in these solar features.

S XI emission lines in active region spectra obtained with the Solar EUV Rocket Telescope and Spectrograph (SERTS)

Theoretical electron density sensitive emission line ratios involving a total of eleven 2s(2)2p(2)-2s2p(3) transitions in S XI between 187 and 292 Angstrom are presented. A comparison of these with solar active region observations obtained during rocket flights by the Solar EUV Rocket Telescope and Spectrograph (SERTS) reveals generally good agreement between theory and experiment. However, the 186.87 Angstrom line is masked by fairly strong Fe XII emission at the same wavelength, while 239.83 Angstrom is blended with an unknown feature, and 285.58 Angstrom is blended with possibly N IV 285.56 Angstrom. In addition, the 191.23 Angstrom line appears to be more seriously blended with an Fe XIII feature than previously believed. The presence of several new S XI lines is confirmed in the SERTS spectra, at wavelengths of 188.66, 247.14 and 291.59 Angstrom, in excellent agreement with laboratory measurements. In particular, the detection of the 2s(2)2p(2) P- 3(1) -2s2p(3) P-3(0,1) transitions at 242.91 Angstrom is the first time (to our knowledge) that this feature has been identified in the solar spectrum. The potential usefulness of the S XI line ratios as electron density diagnostics for the solar transition region and corona is briefly discussed.