The Structure of the [Zn_In - V_P] Defect Complex in Zn Doped InP

We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in a 64 atom supercell. We find a binding energy of 0.39 eV for the complex, which is neutral in p-type material, the 0/-1 transfer level lying 0.50 eV above the valence band edge, all in agreement with recent positron annihilation experiments. This indicates that, whilst the formation of phosphorus vacancies (V_P) may be involved in carrier compensation in heavily Zn doped material, the formation of Zn-vacancy complexes is not. Regarding the structure: for charge states Q=+6 to -4 the Zn atom is in an sp^2 bonded DX position and electrons added/removed go to/come from the remaining dangling bonds on the triangle of In atoms. This reduces the effective vacancy volume monatonically as electrons are added to the complex, also in agreement with experiment. The reduction occurs through a combination of increased In-In bonding and increased Zn-In electrostatic attraction. In addition, for certain charge states we find complex Jahn-Teller behaviour in which up to three different structures, (with the In triangle dimerised, antidimerised or symmetric) are stable and are close to degenerate. We are able to predict and successfully explain the structural behaviour of this complex using a simple tight binding model.Comment: 10 pages text (postscript) plus 8 figures (jpeg). Submitted to Phys. Rev.

Metastable defect complexes in GaAs

We have studied the As-vacancy–Si-impurity and the As-vacancy–As-antisite complexes in GaAs using state-of-the-art electronic structure methods. The complexes show metastability as a function of the position of the impurity or the antisite atom similarly to the large-lattice relaxation models for the isolated DX and EL2 centers. Our findings suggest the enlargement of the family of metastable defects in GaAs, and the results enlighten the metastability mechanisms in the large-lattice relaxation model. In order to discuss the possible experimental detection of this type of metastability, we calculate the positron states and annihilation characteristics for the defect complexes.Peer reviewe

Recover from a service failure : The differential effects of brand betrayal and brand disappointment on an exclusive brand offering

Brand managers inevitably have to face service failures and respond to them. Undertaking brand recovery is essential as customers might desire to take revenge or spread negative word-of-mouth if they feel betrayed or disappointed by the brand following the service failure. Thus, it is necessary to understand customer responses to brand recovery, which depend on whether they feel betrayed or disappointed (while related, this paper distinguishes these feelings). This research challenges the conventional wisdom by demonstrating that, after presenting customers with an exclusive brand offering during the brand recovery, brand betrayal predicts a positive brand attitude and brand disappointment predicts a negative brand attitude with the service failure. Further, the brand attitude mediates the positive relationship between brand betrayal, positive word-of-mouth, and the likelihood of recommending the brand to others. Thus, the quick recovery that follows an exclusive brand offering positively impacts on the brand relationship among betrayed customers.Peer reviewe

Passivation of copper in silicon by hydrogen

The structures and energies of model defects consisting of copper and hydrogen in silicon are calculated using the AIMPRO local-spin-density functional method. For isolated copper atoms, the lowest energy location is at the interstitial site with Td symmetry. Substitutional copper atoms are found to adopt a configuration with D2d symmetry. We conclude that the symmetry is lowered from Td due to the Jahn-Teller effect. Interstitial hydrogen atoms are found to bind strongly to substitutional copper atoms with an energy that is more than the difference in formation energy over the interstitial site for Cu. The resulting complex has C2v symmetry in the −2 charge state where the H atom is situated about 1.54 Å away from the Cu atom in a [100] direction. In other charge states the symmetry of the defect is lowered to Cs or C1. A second hydrogen atom can bind to this complex with nearly the same energy as the first. Two structures are found for copper dihydride complexes that have nearly equal energies; one with C2 symmetry, and the other with Cs symmetry. The binding energy for a third hydrogen atom is slightly more than for the first. Calculated electronic levels for the model defects relative to one another are found to be in fair to good agreement with experimental data, except for the copper-dihydride complex. The copper trihydride complex has no deep levels in the bandgap, according to our calculations.Peer reviewe

Welcome to the Twilight Zone: The Mid-Infrared Properties of Poststarburst Galaxies

We investigate the optical and Wide-field Survey Explorer (WISE) colors of "E+A" identified post-starburst galaxies, including a deep analysis on 190 post-starbursts detected in the 2{\mu}m All Sky Survey Extended Source Catalog. The post-starburst galaxies appear in both the optical green valley and the WISE Infrared Transition Zone (IRTZ). Furthermore, we find that post-starbursts occupy a distinct region [3.4]-[4.6] vs. [4.6]-[12] WISE colors, enabling the identification of this class of transitioning galaxies through the use of broad-band photometric criteria alone. We have investigated possible causes for the WISE colors of post-starbursts by constructing a composite spectral energy distribution (SED), finding that mid-infrared (4-12{\mu}m) properties of post-starbursts are consistent with either 11.3{\mu}m polycyclic aromatic hydrocarbon emission, or Thermally Pulsating Asymptotic Giant Branch (TP-AGB) and post-AGB stars. The composite SED of extended post- starburst galaxies with 22{\mu}m emission detected with signal to noise >3 requires a hot dust component to produce their observed rising mid-infrared SED between 12 and 22{\mu}m. The composite SED of WISE 22{\mu}m non-detections (S/N<3), created by stacking 22{\mu}m images, is also flat, requiring a hot dust component. The most likely source of this mid-infrared emission of these E+A galaxies is a buried active galactic nucleus. The inferred upper limit to the Eddington ratios of post-starbursts are 1e-2 to 1e-4, with an average of 1e-3. This suggests that AGNs are not radiatively dominant in these systems. This could mean that including selections able to identify active galactic nuclei as part of a search for transitioning and post-starburst galaxies would create a more complete census of the transition pathways taken as a galaxy quenches its star formation.Comment: 13 pages, 11 figures, accepted for publication in the Astrophysical Journa

Multiwavelength characterisation of an ACT-selected, lensed dusty star-forming galaxy at z=2.64

We present \ci\,(2--1) and multi-transition $^{12}$CO observations of a dusty star-forming galaxy, ACT\,J2029+0120, which we spectroscopically confirm to lie at $z$\,=\,2.64. We detect CO(3--2), CO(5--4), CO(7--6), CO(8--7), and \ci\,(2--1) at high significance, tentatively detect HCO$^{+}$(4--3), and place strong upper limits on the integrated strength of dense gas tracers (HCN(4--3) and CS(7--6)). Multi-transition CO observations and dense gas tracers can provide valuable constraints on the molecular gas content and excitation conditions in high-redshift galaxies. We therefore use this unique data set to construct a CO spectral line energy distribution (SLED) of the source, which is most consistent with that of a ULIRG/Seyfert or QSO host object in the taxonomy of the \textit{Herschel} Comprehensive ULIRG Emission Survey. We employ RADEX models to fit the peak of the CO SLED, inferring a temperature of T$\sim$117 K and $n_{\text{H}_2}\sim10^5$ cm$^{-3}$, most consistent with a ULIRG/QSO object and the presence of high density tracers. We also find that the velocity width of the \ci\ line is potentially larger than seen in all CO transitions for this object, and that the $L'_{\rm C\,I(2-1)}/L'_{\rm CO(3-2)}$ ratio is also larger than seen in other lensed and unlensed submillimeter galaxies and QSO hosts; if confirmed, this anomaly could be an effect of differential lensing of a shocked molecular outflow.Comment: Accepted for publication in Ap

Prompt Optical Detection of GRB 050401 with ROTSE-IIIa

The ROTSE-IIIa telescope at Siding Spring Observatory, Australia, detected prompt optical emission from Swift GRB 050401. In this letter, we present observations of the early optical afterglow, first detected by the ROTSE-IIIa telescope 33 s after the start of gamma-ray emission, contemporaneous with the brightest peak of this emission. This GRB was neither exceptionally long nor bright. This is the first prompt optical detection of a GRB of typical duration and luminosity. We find that the early afterglow decay does not deviate significantly from the power-law decay observable at later times, and is uncorrelated with the prompt gamma-ray emission. We compare this detection with the other two GRBs with prompt observations, GRB 990123 and GRB 041219a. All three bursts exhibit quite different behavior at early times.Comment: 4 pages, 3 figures. Accepted for publication in ApJ Letter

First-principles calculations of the self-trapped exciton in crystalline NaCl

The atomic and electronic structure of the lowest triplet state of the off-center (C2v symmetry) self-trapped exciton (STE) in crystalline NaCl is calculated using the local-spin-density (LSDA) approximation. In addition, the Franck-Condon broadening of the luminescence peak and the a1g -> b3u absorption peak are calculated and compared to experiment. LSDA accurately predicts transition energies if the initial and final states are both localized or delocalized, but 1 eV discrepancies with experiment occur if one state is localized and the other is delocalized.Comment: 4 pages with 4 embeddded figure

The ATLAS3D project - XXV: Two-dimensional kinematic analysis of simulated galaxies and the cosmological origin of fast and slow rotators

We present a detailed two-dimensional stellar dynamical analysis of as ample of 44 cosmological hydrodynamical simulations of individual central galaxies with stellar masses of 2 x 1010Msun ∼≤ Mstar ∼≤ 6x 1011Msun. Kinematic maps of the stellar line-of-sight velocity, velocity dispersion, and higher-order Gauss-Hermite moments h3 and h4 are constructed for each central galaxy and for the most massive satellites. The amount of rotation is quantified using the λR-parameter. The velocity, velocity dispersion, h3, and h4 fields of the simulated galaxies show a diversity similar to observed kinematic maps of early-type galaxies in the ATLAS3D survey. This includes fast (regular), slow, and misaligned rotation, hot spheroids with embedded cold disk components as well as galaxies with counter-rotating cores or central depressions in the velocity dispersion. We link the present-day kinematic properties to the individual cosmological formation histories of the galaxies. In general, major galaxy mergers have a significant influence on the rotation properties resulting in both a spin-down as well as a spin-up of the merger remnant. Lower mass galaxies with significant in-situ formation of stars, or with additional gas-rich major mergers - resulting in a spin-up - in their formation history, form elongated fast rotators with a clear anti-correlation of h3 and v/σ. An additional formation path for fast rotators includes gas-poor major mergers leading to a spin-up of the remnants. This formation path does not result in anti-correlated h3 and v/σ. The galaxies most consistent with the rare class of non-rotating round early-type galaxies grow by gas-poor minor mergers alone. In general, more massive galaxies have less in-situ star formation since z ∼ 2, rotate slower and have older stellar populations. (shortened)PostprintPeer reviewe