Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

We present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide systems which focuses on the electronic defect states within the band gap. A comparison of these electronic levels reveals that the hybrid functionals PBE0, HSE06, or B3LYP agree with a self-interaction corrected (SIC) local-density-approximation functional on occupied defect levels when similar treatments of the self-interaction are considered. However, for unoccupied levels, the hybrid functionals and the SIC approach lead to very different predictions. We show that a prerequisite for the determination of the energetic position of subgap states in these oxides is that a functional needs to predict correctly the electronic band structure over a wide energy range and not just close to the band gap. We conclude that for accurate defect levels, an adequate treatment of the self-interaction problem is required especially in the presence of nearby metal-metal interactions.Financial support for this work was provided by the European Commission through Contract No. NMP3-LA-2010-246334 (ORAMA). The calculations at Cambridge were performed using the High Performance Computing Facility, Darwin, and also the UK national high performance computing service ARCHER, for which access was obtained via the UKCP consortium and funded by EPSRC Grant No. EP/K014560/1.Phys. Rev. B 90, 195142 – Published 21 November 2014 ©2014 American Physical Society, http://dx.doi.org/10.1103/PhysRevB.90.19514

Cavity-enhanced superradiant Rayleigh scattering with ultra-cold and Bose-Einstein condensed atoms

We report on the observation of collective atomic recoil lasing and superradiant Rayleigh scattering with ultracold and Bose-Einstein condensed atoms in an optical ring cavity. Both phenomena are based on instabilities evoked by the collective interaction of light with cold atomic gases. This publication clarifies the link between the two effects. The observation of superradiant behavior with thermal clouds as hot as several tens of $\mu\textrm{K}$ proves that the phenomena are driven by the cooperative dynamics of the atoms, which is strongly enhanced by the presence of the ring cavity.Comment: 10 pages, 10 figure

A new Determination of the Extragalactic Background of Diffuse Gamma Rays taking into account Dark Matter Annihilation

The extragalactic background (EGB) of diffuse gamma rays can be determined by subtracting the Galactic contribution from the data. This requires a Galactic model (GM) and we include for the first time the contribution of dark matter annihilation (DMA), which was previously proposed as an explanation for the EGRET excess of diffuse Galactic gamma rays above 1 GeV. In this paper it is shown that the newly determined EGB shows a characteristic high energy bump on top of a steeply falling soft contribution. The bump is shown to be compatible with a contribution from an extragalactic DMA signal from weakly interacting massive particles (WIMPs) with a mass between 50 and 100 GeV in agreement with the EGRET excess of the Galactic diffuse gamma rays and in disagreement with earlier analysis. The remaining soft contribution of the EGB is shown to resemble the spectra of the observed point sources in our Galaxy.Comment: 7 pages, 4 figures. Accepted by A&A, made Fig. 4 and table 1 consisten

The prismatic Sigma 3 (10-10) twin bounday in alpha-Al2O3 investigated by density functional theory and transmission electron microscopy

The microscopic structure of a prismatic $\Sigma 3$ $(10\bar{1}0)$ twin boundary in \aal2o3 is characterized theoretically by ab-initio local-density-functional theory, and experimentally by spatial-resolution electron energy-loss spectroscopy in a scanning transmission electron microscope (STEM), measuring energy-loss near-edge structures (ELNES) of the oxygen $K$-ionization edge. Theoretically, two distinct microscopic variants for this twin interface with low interface energies are derived and analysed. Experimentally, it is demonstrated that the spatial and energetical resolutions of present high-performance STEM instruments are insufficient to discriminate the subtle differences of the two proposed interface variants. It is predicted that for the currently developed next generation of analytical electron microscopes the prismatic twin interface will provide a promising benchmark case to demonstrate the achievement of ELNES with spatial resolution of individual atom columns

The Sigma 13 (10-14) twin in alpha-Al2O3: A model for a general grain boundary

The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis pseudopotential method. Three configurations, stable with respect to intergranular cleavage, are identified: one Al-terminated glide-mirror twin boundary, and two O-terminated twin boundaries, with glide-mirror and two-fold screw-rotation symmetries, respectively. Their relative energetics as a function of axial grain separation are described, and the local electronic structure and bonding are analysed. The Al-terminated variant is predicted to be the most stable one, confirming previous empirical calculations, but in contrast with high-resolution transmission electron microscopy observations on high-purity diffusion-bonded bicrystals, which resulted in an O-terminated structure. An explanation of this discrepancy is proposed, based on the different relative energetics of the internal interfaces with respect to the free surfaces

Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models

An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band description in comparison to a non orthogonal model including s and d bands. The transferability of our models is tested against known properties including the segregation energies of hydrogen to vacancies and to surfaces of iron. In many cases agreement is remarkably good, opening up the way to quantum mechanical atomistic simulation of the effects of hydrogen on mechanical properties

Parametric excitation of plasma waves by gravitational radiation

We consider the parametric excitation of a Langmuir wave and an electromagnetic wave by gravitational radiation, in a thin plasma on a Minkowski background. We calculate the coupling coefficients starting from a kinetic description, and the growth rate of the instability is found. The Manley-Rowe relations are fulfilled only in the limit of a cold plasma. As a consequence, it is generally difficult to view the process quantum mechanically, i.e. as the decay of a graviton into a photon and a plasmon. Finally we discuss the relevance of our investigation to realistic physical situations.Comment: 5 pages, REVTe

Cavity Assisted Nondestructive Laser Cooling of Atomic Qubits

We analyze two configurations for laser cooling of neutral atoms whose internal states store qubits. The atoms are trapped in an optical lattice which is placed inside a cavity. We show that the coupling of the atoms to the damped cavity mode can provide a mechanism which leads to cooling of the motion without destroying the quantum information.Comment: 12 page

Cold atoms in a high-Q ring-cavity

We report the confinement of large clouds of ultra-cold 85-Rb atoms in a standing-wave dipole trap formed by the two counter-propagating modes of a high-Q ring-cavity. Studying the properties of this trap we demonstrate loading of higher-order transverse cavity modes and excite recoil-induced resonances.Comment: 4 pages, 4 figure