System-size convergence of point defect properties: The case of the silicon vacancy

We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the well-known finite size errors associated with calculating formation energies and stable charge state transition levels of isolated defects with periodic boundary conditions. Furthermore, we find that transition levels converge faster with respect to supercell size when only the Gamma-point is sampled in the Brillouin zone, as opposed to a dense k-point sampling. This arises from the fact that defect level at the Gamma-point quickly converges to a fixed value which correctly describes the bonding at the defect centre. Our calculated transition levels with 1000-atom supercells and Gamma-point only sampling are in good agreement with available experimental results. We also demonstrate two simple and accurate approaches for calculating the valence band offsets that are required for computing formation energies of charged defects, one based on a potential averaging scheme and the other using maximally-localized Wannier functions (MLWFs). Finally, we show that MLWFs provide a clear description of the nature of the electronic bonding at the defect centre that verifies the canonical Watkins model.Comment: 10 pages, 6 figure

Effect of the spin-orbit interaction and the electron phonon coupling on the electronic state in a silicon vacancy

The electronic state around a single vacancy in silicon crystal is investigated by using the Green's function approach. The triply degenerate charge states are found to be widely extended and account for extremely large elastic softening at low temperature as observed in recent ultrasonic experiments. When we include the LS coupling $\lambda_{\rm Si}$ on each Si atom, the 6-fold spin-orbital degeneracy for the $V^{+}$ state with the valence +1 and spin 1/2 splits into $\Gamma_{7}$ doublet groundstates and $\Gamma_{8}$ quartet excited states with a reduced excited energy of $O(\lambda_{\rm Si}/10)$. We also consider the effect of couplings between electrons and Jahn-Teller phonons in the dangling bonds within the second order perturbation and find that the groundstate becomes $\Gamma_{8}$ quartet which is responsible for the magnetic-field suppression of the softening in B-doped silicon.Comment: 4 pages, 2 figure

The quest for stable circumbinary companions to post-common envelope sdB eclipsing binaries Does the observational evidence support their existence?

Context. Period variations have been detected in a number of eclipsing close compact binary subdwarf B stars (sdBs) and these have often been interpreted as caused by circumbinary massive planets or brown dwarfs. Various evolutionary scenarios have been proposed for these stars, but a definite mechanism remains to be established. Equally puzzling is the formation of these putative circumbinary objects which must have formed either from the remaining post common envelope circumbinary disk or survived its evolution. Aims. In this paper we review the eclipse time variations (ETVs) exhibited by seven such systems and explore if there is conclusive evidence that the ETVs observed over the last two decades can reliably predict the presence of circumbinary bodies. Methods. We report 246 new observations of the seven sdB systems made between 2013 September and 2017 July using a worldwide network of telescopes. We combined our new data with previously published measurements to analyse the ETVs of these systems. Results. Our data shows that period variations cannot be modelled simply on the basis of circumbinary objects. This implies that more complex processes may be taking place in these systems. From eclipse time variations, it has historically been suggested that five of the seven binary systems reported herein had circumbinary objects. Based on our recent observations and analysis only three systems remain serious contenders. We find agreement with other observers that at least a decade of observations is required to establish reliable ephemeris. With longer observational baselines it is quite conceivable that the data will support the circumbinary object hypothesis of these binary systems. Also we generally agree with other observers that larger values of (O-C) residuals are found with secondary companions of spectral type M5/6 or earlier as a result of an Applegate type mechanismComment: 15 pages, 13 figures, 4 tables. 3 tables archived on CD

The fish fauna of the Iwokrama Forest

Fishes were collected from the rivers in and around the Iwokrama Forest during January-February and November-December 1997. Four hundred species of fish were recorded from forty families in ten orders. Many of these fishes are newly recorded from Guyana and several are thought to be endemic. The number of species recorded for the area is surprising given the low level of effort and suggests that this area may be particularly important from a fish diversity perspective. This paper focuses on species of particular interest from a management perspective including those considered economically important, rare or endangered. The paper is also the basis for developing fisheries management systems in the Iwokrama Forest and Rupununi Wetlands

Studies on optimizing potential energy functions for maximal intrinsic hyperpolarizability

We use numerical optimization to study the properties of (1) the class of one-dimensional potential energy functions and (2) systems of point charges in two-dimensions that yield the largest hyperpolarizabilities, which we find to be within 30% of the fundamental limit. We investigate the character of the potential energy functions and resulting wavefunctions and find that a broad range of potentials yield the same intrinsic hyperpolarizability ceiling of 0.709.Comment: 9 pages, 9 figure

The structure, energy, and electronic states of vacancies in Ge nanocrystals

The atomic structure, energy of formation, and electronic states of vacancies in H-passivated Ge nanocrystals are studied by density functional theory (DFT) methods. The competition between quantum self-purification and the free surface relaxations is investigated. The free surfaces of crystals smaller than 2 nm distort the Jahn-Teller relaxation and enhance the reconstruction bonds. This increases the energy splitting of the quantum states and reduces the energy of formation to as low as 1 eV per defect in the smallest nanocrystals. In crystals larger than 2 nm the observed symmetry of the Jahn-Teller distortion matches the symmetry expected for bulk Ge crystals. Near the nanocrystal's surface the vacancy is found to have an energy of formation no larger than 0.5 to 1.4 eV per defect, but a vacancy more than 0.7 nm inside the surface has an energy of formation that is the same as in bulk Ge. No evidence of the self-purification effect is observed; the dominant effect is the free surface relaxations, which allow for the enhanced reconstruction. From the evidence in this paper, it is predicted that for moderate sized Ge nanocrystals a vacancy inside the crystal will behave bulk-like and not interact strongly with the surface, except when it is within 0.7 nm of the surface.Comment: In Press at Phys. Rev.

Searching for Planets in the Hyades. I. The Keck Radial Velocity Survey

We describe a high-precision radial velocity search for jovian-mass companions to main sequence stars in the Hyades star cluster. The Hyades provides an extremely well controlled sample of stars of the same age, the same metallicity, and a common birth and early dynamical environment. This sample allows us to explore the dependence of the process of planet formation on only a single independent variable: the stellar mass. In this paper we describe the survey and summarize results for the first five years.Comment: 8 pages, 3 figures; To appear in the July 2002 issue of The Astronomical Journa

Delivering Urban Wellbeing through Transformative Community Enterprise

(c) The Author/sChristchurch, New Zealan

LAGEOS-type Satellites in Critical Supplementary Orbit Configuration and the Lense-Thirring Effect Detection

In this paper we analyze quantitatively the concept of LAGEOS--type satellites in critical supplementary orbit configuration (CSOC) which has proven capable of yielding various observables for many tests of General Relativity in the terrestrial gravitational field, with particular emphasis on the measurement of the Lense--Thirring effect.Comment: LaTex2e, 20 pages, 7 Tables, 6 Figures. Changes in Introduction, Conclusions, reference added, accepted for publication in Classical and Quantum Gravit