Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters

By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the determination of ground state and low energy isomeric structures of small metallic clusters. Its application to neutral sodium clusters with 8 and 20 atoms shows that the SIC provides sizeable effects in Na_8, leading to a different ordering of the low lying isomeric states compared with ab-initio LDA predictions, whereas for Na_20, the SIC effects are less pronounced, such that a quantitative agreement is achieved between the present method and ab-initio LDA calculations.Comment: RevTeX, 4 pages, 1 figure available from [email protected]

Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and reproduce the strong variation with the concentration. The maximum of conductivity is obtained, in agreement with experiment, near the equimolar composition. The strong variation of conductivity, ranging from almost semiconducting up to metallic behaviour, can be understood by an analysis of the densities-of-states.Comment: LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Ma

Time-dependent screening of a positive charge distribution in metals: Excitons on an ultra-short time scale

Experiments determining the lifetime of excited electrons in crystalline copper reveal states which cannot be interpreted as Bloch states [S. Ogawa {\it et al.}, Phys. Rev. B {\bf 55}, 10869 (1997)]. In this article we propose a model which explains these states as transient excitonic states in metals. The physical background of transient excitons is the finite time a system needs to react to an external perturbation, in other words, the time which is needed to build up a polarization cloud. This process can be probed with modern ultra-short laser pulses. We calculate the time-dependent density-response function within the jellium model and for real Cu. From this knowledge it is possible within linear response theory to calculate the time needed to screen a positive charge distribution and -- on top of this -- to determine excitonic binding energies. Our results lead to the interpretation of the experimentally detected states as transient excitonic states.Comment: 24 pages, 9 figures, to appear in Phys. Rev. B, Nov. 15, 2000, issue 2

8.2 ka event North Sea hydrography determined by bivalve shell stable isotope geochemistry

The abrupt 8.2 ka cold event has been widely described from Greenland and North Atlantic records. However, its expression in shelf seas is poorly documented, and the temporal resolution of most marine records is inadequate to precisely determine the chronology of major events. A robust hydrographical reconstruction can provide an insight on climatic reaction times to perturbations to the Atlantic Meridional Overturning Circulation. Here we present an annually-resolved temperature and water column stratification reconstruction based on stable isotope geochemistry of Arctica islandica shells from the Fladen Ground (northern North Sea) temporally coherent with Greenland ice core records. Our age model is based on a growth increment chronology obtained from four radiometrically-dated shells covering the 8290–8100 cal BP interval. Our results indicate that a sudden sea level rise (SSLR) event-driven column stratification occurred between ages 8320–8220 cal BP. Thirty years later, cold conditions inhibited water column stratification but an eventual incursion of sub-Arctic waters into the North Sea re-established density-driven stratification. The water temperatures reached their minimum of ~3.7 °C 55 years after the SSLR. Intermittently-mixed conditions were later established when the sub-Arctic waters receded

The effects of environment on Arctica islandica shell formation and architecture

Mollusks record valuable information in their hard parts that reflect ambient environmental conditions. For this reason, shells can serve as excellent archives to reconstruct past climate and environmental variability. However, animal physiology and biomineralization, which are often poorly understood, can make the decoding of environmental signals a challenging task. Many of the routinely used shell-based proxies are sensitive to multiple different environmental and physiological variables. Therefore, the identification and interpretation of individual environmental signals (e.g., water temperature) often is particularly difficult. Additional proxies not influenced by multiple environmental variables or animal physiology would be a great asset in the field of paleoclimatology. The aim of this study is to investigate the potential use of structural properties of Arctica islandica shells as an environmental proxy. A total of 11 specimens were analyzed to study if changes of the microstructural organization of this marine bivalve are related to environmental conditions. In order to limit the interference of multiple parameters, the samples were cultured under controlled conditions. Three specimens presented here were grown at two different water temperatures (10 and 15 °C) for multiple weeks and exposed only to ambient food conditions. An additional eight specimens were reared under three different dietary regimes. Shell material was analyzed with two techniques; (1) confocal Raman microscopy (CRM) was used to quantify changes of the orientation of microstructural units and pigment distribution, and (2) scanning electron microscopy (SEM) was used to detect changes in microstructural organization. Our results indicate that A. islandica microstructure is not sensitive to changes in the food source and, likely, shell pigment are not altered by diet. However, seawater temperature had a statistically significant effect on the orientation of the biomineral. Although additional work is required, the results presented here suggest that the crystallographic orientation of biomineral units of A. islandica may serve as an alternative and independent proxy for seawater temperature

Charge- And Angle-correlated Inelasticities In Collisions Of Bare Fast Carbon Ions With Neon

We have studied the detailed energy balance in collisions of 10-MeV C6+ ions with Ne. In these collisions, the Ne is multiply ionized and the C ion may emerge as either C6+ or C5+. Projectile energy loss and scattering angle for a given carbon-ion charge state were determined in a high-resolution magnetic spectrograph and were measured in coincidence with the formation of a given Ne recoil-ion charge state. The amount of energy transferred to the continuum electrons exceeds, by far, the sum of the values of the ionization potentials. © 1988 The American Physical Society