A comparative study of CO adsorption on flat, stepped and kinked Au surfaces using density functional theory

Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher binding energies. We find trends in adsorption energies to be similar to those reported in experiments and calculations for other metal surfaces. The (532) surface provides insights into these trends because of the availability of a large number of kink sites which naturally have the lowest coordination (6). We also find that, for all surfaces, an increase in CO coverage triggers a decrease in the adsorption energy. Changes in the work-function upon CO adsorption, as well as the frequencies of the CO vibrational modes are calculated, and their coverage dependence is reported.Comment: 18 pages, 4 figure

Axial anomaly and magnetism of nuclear and quark matter

We consider the response of the QCD ground state at finite baryon density to a strong magnetic field B. We point out the dominant role played by the coupling of neutral Goldstone bosons, such as pi^0, to the magnetic field via the axial triangle anomaly. We show that, in vacuum, above a value of B ~ m_pi^2/e, a metastable object appears - the pi^0 domain wall. Because of the axial anomaly, the wall carries a baryon number surface density proportional to B. As a result, for B ~ 10^{19} G a stack of parallel pi^0 domain walls is energetically more favorable than nuclear matter at the same density. Similarly, at higher densities, somewhat weaker magnetic fields of order B ~ 10^{17}-10^{18} G transform the color-superconducting ground state of QCD into new phases containing stacks of axial isoscalar (eta or eta') domain walls. We also show that a quark-matter state known as ``Goldstone current state,'' in which a gradient of a Goldstone field is spontaneously generated, is ferromagnetic due to the axial anomaly. We estimate the size of the fields created by such a state in a typical neutron star to be of order 10^{14}-10^{15} G.Comment: 18 pages, v2: added a discussion of the energy cost of neutralizing the domain wall charg

ZnSe/GaAs(001) heterostructures with defected interfaces: structural, thermodynamic and electronic properties

We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside the simplest configurations with atomic interdiffusion we consider also some configurations characterized by As depletion and cation vacancies, motivated by the recent successfull growth of ZnSe/GaAs pseudomorphic structures with minimum stacking fault density characterized by the presence of a defected (Zn,Ga)Se alloy in the interface region. We find that--under particular thermodynamic conditions--some defected configurations are favoured with respect to undefected ones with simple anion or cation mixing, and that the calculated band offsets for some defected structures are compatible with those measured. Although it is not possible to extract indications about the precise interface composition and vacancy concentration, our results support the experimental indication of (Zn,Ga)Se defected compounds in high-quality ZnSe/GaAs(001) heterojunctions with low native stacking fault density. The range of measured band offset suggests that different atoms at interfaces rearrange, with possible presence of vacancies, in such a way that not only local charges but also ionic dipoles are vanishing.Comment: 26 pages. 5 figures, revised version, in press (Physical Review B

Superconductivity in the Correlated Pyrochlore Cd_2Re_2O_7

We report the observation of superconductivity in high-quality Cd$_2$Re$_2$O$_7$ single crystals with room-temperature pyrochlore structure. Resistivity and ac susceptibility measurements establish an onset transition temperature T$_c^{onset}$ = 1.47 K with transition width $\Delta$T$_c$ = 0.25 K. In applied magnetic field, the resistive transition shows a type-II character, with an approximately linear temperature-dependence of the upper critical field H$_{c2}$. The bulk nature of the superconductivity is confirmed by the specific heat jump with $\Delta$C = 37.9 mJ/mol-K. Using the $\gamma$ value extracted from normal-state specific heat data, we obtain $\Delta$C/$\gamma$T$_c$ = 1.29, close to the weak coupling BCS value. In the normal state, a negative Hall coefficient below 100 K suggests electron-like conduction in this material. The resistivity exhibits a quadratic T-dependence between 2 and 60 K, i.e., $\rho =\rho_0$+AT$^2$, indicative of Fermi-liquid behavior. The values of the Kadowaki-Woods ratio A/$\gamma^2$ and the Wilson ratio are comparable to that for strongly correlated materials.Comment: 4 pages, 5 figure

New Pseudo-Phase Structure for α\alpha-Pu

In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient approximation give approximately the same total energy for the two structures. Interestingly, our new pseudo-phase structure is the same as the Pu $\gamma$-phase structure except with very different b/a and c/a ratios. We show how the contraction relative to the $\gamma$ phase, principally in the $z$ direction, leads to an $\alpha$-like structure in the [0,1,1] plane. This is an important link between two complex structures of plutonium and opens new possibilities for exploring the very rich phase diagram of Pu through theoretical calculations

Low Temperature Symmetry of Pyrochlore Oxide Cd2Re2O7

We report the X-ray study for the pyrochlore oxide Cd2Re2O7. Two symmetry-lowering structural transitions were observed at Ts1=200K and Ts2=120K. The former is of the second order from the ideal cubic pyrochlore structure with space group Fd-3m to a tetragonally distorted structure with I-4m2, while the latter is of the first order likely to another tetragonal space group I4122. We discuss the feature of the lattice deformation.Comment: 4 pages, 4 figure

Intrinsic transverse momentum and the polarized Drell-Yan process

In this paper we study the cross section at leading order in $1/Q$ for polarized Drell-Yan scattering at measured lepton-pair transverse momentum $Q_T$. We find that for a hadron with spin $1/2$ the quark content at leading order is described by six distribution functions for each flavor, which depend on both the lightcone momentum fraction $x$, and the quark transverse momentum \bbox{k}_T^2. These functions are illustrated for a free-quark ensemble. The cross sections for both longitudinal and transverse polarizations are expressed in terms of convolution integrals over the distribution functions.Comment: 25 pages, REVTEX 3.0 (3 figures included in separate LATEX file using feynman.tex), NIKHEF-94-P1 (Revised version

Optimisation of bulk carrier loading and discharge

This report summarises progress made towards the problem submitted by Rusal Aughinish at the 93rd European Study Group with Industry. Rusal Aughinish is a company that refines alumina from bauxite. The problem presented to the study group was to review the percentage of time that the company’s inner berth was occupied and how to minimise this percent- age. A number of different approaches were taken with this aim in mind. Firstly, data supplied by Rusal Aughinish was analysed. This analysis found that there is an optimal loading rate (with respect to eliminating demurrage costs) and suggested bands of optimal ship sizes. Further to these studies, two models of Rusal Aughinish’s shipping process were developed by the group: a simulation model and an analytical model. Both models were found to replicate the shipping process reasonably well and were, hence, used to study alumina output, berth occupancy and demurrage costs

Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation

Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for silicon nanocrystals of more than millions atoms with the transferable tight-binding Hamiltonian. The efficiency of parallelism is perfect, 98.8 %, and the method is the most suitable to parallel computation. The elapse time for a system of $2\times 10^6$ atoms is 3.0 minutes by a computer system of 64 processors of SGI Origin 3800. The calculated results are in good agreement with the results of the exact diagonalization, with an error of 2 % for the lattice constant and errors less than 10 % for elastic constants.Comment: 5 pages, 3 figure