Strong Correlations in Electron Doped Phthalocyanine Conductors Near Half Filling

We propose that electron doped nontransition metal-phthalocyanines (MPc) like ZnPc and MgPc, similar to those very recently reported, should constitute novel strongly correlated metals. Due to orbital degeneracy, Jahn-Teller coupling and Hund's rule exchange, and with a large on-site Coulomb repulsion, these molecular conductors should display, particularly near half filling at two electrons/molecule, very unconventional properties, including Mott insulators, strongly correlated superconductivity, and other intriguing phases.Comment: 4 pages, 1 figure, submited to PR

‘It is not fashionable to suffer nowadays’: Community motivations to repeatedly participate in outreach HIV testing indicate UHC potential in Tanzania

OBJECTIVE: This study examined people’s motivations for (repeatedly) utilizing HIV testing services during community-based testing events in urban and rural Shinyanga, Tanzania and potential implications for Universal Health Coverage (UHC). METHODS: As part of a broader multidisciplinary study on the implementation of a HIV Test and Treat model in Shinyanga Region, Tanzania, this ethnographic study focused on community-based testing campaigns organised by the implementing partner. Between April 2018 and December 2019, we conducted structured observations (24), short questionnaires (42) and in-depth interviews with HIV-positive (23) and HIV-negative clients (8). Observations focused on motivations for (re-)testing, and the counselling and testing process. Thematic analysis based on inductive and deductive coding was completed using NVivo software. RESULTS: Regular HIV testing was encouraged by counsellors. Most participants in testing campaigns were HIV-negative; 51.1% had tested more than once over their lifetimes. Testing campaigns provided an accessible way to learn one’s HIV status. Motivations for repeat testing included: monitoring personal health to achieve (temporary) reassurance, having low levels of trust toward sexual partners, feeling at risk, seeking proof of (ill)-health, and acting responsibly. Repeat testers also associated testing with a desire to start treatment early to preserve a healthy-looking body, should they prove HIV positive. CONCLUSIONS: Community-based testing campaigns serve three valuable functions related to HIV prevention and treatment: 1) enable community members to check their HIV status regularly as part of a personalized prevention strategy that reinforces responsible behaviour; 2) identify recently sero-converted clients who would not otherwise be targeted; and 3) engage community with general prevention and care messaging and services. This model could be expanded to include routine management of other (chronic) diseases and provide an entry for scaling up UHC

Optimization by Quantum Annealing: Lessons from hard 3-SAT cases

The Path Integral Monte Carlo simulated Quantum Annealing algorithm is applied to the optimization of a large hard instance of the Random 3-SAT Problem (N=10000). The dynamical behavior of the quantum and the classical annealing are compared, showing important qualitative differences in the way of exploring the complex energy landscape of the combinatorial optimization problem. At variance with the results obtained for the Ising spin glass and for the Traveling Salesman Problem, in the present case the linear-schedule Quantum Annealing performance is definitely worse than Classical Annealing. Nevertheless, a quantum cooling protocol based on field-cycling and able to outperform standard classical simulated annealing over short time scales is introduced.Comment: 10 pages, 6 figures, submitted to PR

Preroughening, Diffusion, and Growth of An FCC(111) Surface

Preroughening of close-packed fcc(111) surfaces, found in rare gas solids, is an interesting, but poorly characterized phase transition. We introduce a restricted solid-on-solid model, named FCSOS, which describes it. Using mostly Monte Carlo, we study both statics, including critical behavior and scattering properties, and dynamics, including surface diffusion and growth. In antiphase scattering, it is shown that preroughening will generally show up at most as a dip. Surface growth is predicted to be continuous at preroughening, where surface self-diffusion should also drop. The physical mechanism leading to preroughening on rare gas surfaces is analysed, and identified in the step-step elastic repulsion.Comment: Revtex + uuencoded figures, to appear in Physical Review Letter

Solid molecular hydrogen: The Broken Symmetry Phase

By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We present results for the equation of state, lattice parameters and vibronic frequencies, in very good agreement with experimental observations. Anharmonic quantum corrections to the vibrational frequencies are estimated using available data on H2 and D2. We assign the observed modes to specific symmetry representations.Comment: 5 pages (twocolumn), 4 Postscript figures. To appear in Phys. Rev. Let

Sensitivity of the Mott Transition to Non-cubic Splitting of the Orbital Degeneracy: Application to NH3 K3C60

Within dynamical mean-field theory, we study the metal-insulator transition of a twofold orbitally degenerate Hubbard model as a function of a splitting \Delta of the degeneracy. The phase diagram in the U-\Delta plane exhibits two-band and one-band metals, as well as the Mott insulator. The correlated two-band metal is easily driven to the insulator state by a strikingly weak splitting \Delta << W of the order of the Kondo-peak width zW, where z << 1 is the metal quasiparticle weight. The possible relevance of this result to the insulator-metal transition in the orthorhombic expanded fulleride NH3 K3C60 is discussed.Comment: revtex, 15 pages including 6 ps figures. Submitted to Phys. Rev.

Ultrahard carbon film from epitaxial two-layer graphene

Atomically thin graphene exhibits fascinating mechanical properties, although its hardness and transverse stiffness are inferior to those of diamond. To date, there hasn't been any practical demonstration of the transformation of multi-layer graphene into diamond-like ultra-hard structures. Here we show that at room temperature and after nano-indentation, two-layer graphene on SiC(0001) exhibits a transverse stiffness and hardness comparable to diamond, resisting to perforation with a diamond indenter, and showing a reversible drop in electrical conductivity upon indentation. Density functional theory calculations suggest that upon compression, the two-layer graphene film transforms into a diamond-like film, producing both elastic deformations and sp2-to-sp3 chemical changes. Experiments and calculations show that this reversible phase change is not observed for a single buffer layer on SiC or graphene films thicker than 3 to 5 layers. Indeed, calculations show that whereas in two-layer graphene layer-stacking configuration controls the conformation of the diamond-like film, in a multilayer film it hinders the phase transformation.Comment: Published online on Nature Nanotechnology on December 18, 201

Disordered Flat Phase and Phase Diagram for Restricted Solid on Solid Models of Fcc(110) Surfaces

We discuss the results of a study of restricted solid-on-solid models for fcc (110) surfaces. These models are simple modifications of the exactly solvable BCSOS model, and are able to describe a $(2\times 1)$ missing-row reconstructed surface as well as an unreconstructed surface. They are studied in two different ways. The first is by mapping the problem onto a quantum spin-1/2 one-dimensional hamiltonian of the Heisenberg type, with competing $S^z_iS^z_j$ couplings. The second is by standard Monte Carlo simulations. We find phase diagrams with the following features, which we believe to be quite generic: (i) two flat, ordered phases (unreconstructed and missing-row reconstructed); a rough, disordered phase; an intermediate disordered flat (DF) phase, characterized by monoatomic steps, whose physics is shown to be akin to that of a dimer spin state. (ii) a transition line from the $(2\times 1)$ reconstructed phase to the DF phase showing exponents which appear to be close, within our numerical accuracy, to the 2D-Ising universality class. (iii) a critical (preroughening) line with variable exponents, separating the unreconstructed phase from the DF phase. Possible signatures and order parameters of the DF phase are investigated.Comment: Revtex (22 pages) + 15 figures (uuencoded file

Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress

A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to constant-pressure MD) the curvature of the slab enters as an additional dynamical degree of freedom. The equations of motion of the atoms have been modified according to a variable metric, and an additional equation of motion for the curvature is introduced. We demonstrate the method to Au surfaces, both clean and covered with Pb adsorbates, using many-body glue potentials. Applications to stepped surfaces, deconstruction and other surface phenomena are under study.Comment: 16 pages, 8 figures, REVTeX, submitted to Physical Review