Charge density wave and spin 1/21/2 insulating state in single layer 1T-NbS2_2

In bulk samples and few layer flakes, the transition metal dichalcogenides NbS$_2$ and NbSe$_2$ assume the H polytype structure with trigonal prismatic coordination of the Nb atom. Recently, however, single and few layers of 1T-NbSe$_2$ with octahedral coordination around the transition metal ion were synthesized. Motivated by these experiments and by using first-principles calculations, we investigate the structural, electronic and dynamical properties of single layer 1T-NbS$_2$. We find that single-layer 1T-NbS$_2$ undergoes a $\sqrt{13}\times\sqrt{13}$ star-of-David charge density wave. Within the generalized gradient approximation, the weak interaction between the stars leads to an ultraflat band at the Fermi level isolated from all other bands. The spin-polarized generalized gradient approximation stabilizes a total spin $1/2$ magnetic state with opening of a $0.15$ eV band gap and a $0.21\mu_B$ magnetic moment localized on the central Nb in the star. Within GGA+U, the magnetic moment on the central Nb is enhanced to $0.41\mu_{B}$ and a larger gap occurs. Most important, this approximation gives a small energy difference between the 1T and 1H polytypes (only $+0.5$ mRy/Nb), suggesting that the 1T-polytype can be synthesized in a similar way as done for single layer 1T-NbSe$_2$. Finally we compute first and second nearest neighbors magnetic inter-star exchange interactions finding $J_1$=9.5~K and $J_2$=0.4~K ferromagnetic coupling constants

Alloyed surfaces: new substrates for graphene growth

We report a systematic ab-initio density functional theory investigation of Ni(111) surface alloyed with elements of group IV (Si, Ge and Sn), demonstrating the possibility to use it to grow high quality graphene. Ni(111) surface represents an ideal substrate for graphene, due to its catalytic properties and perfect matching with the graphene lattice constant. However, Dirac bands of graphene growth on Ni(111) are completely destroyed due to the strong hybridization between carbon pz and Ni d orbitals. Group IV atoms, namely Si, Ge and Sn, once deposited on Ni(111) surface, form an ordered alloyed surface with √ 3 × √ 3-R30◦ reconstruction. We demonstrate that, at variance with the pure Ni(111) surface, alloyed surfaces effectively decouple graphene from the substrate, resulting unstrained due to the nearly perfect lattice matching and preserves linear Dirac bands without the strong hybridization with Ni d states. The proposed surfaces can be prepared before graphene growth without resorting on post-growth processes which necessarily alter the electronic and structural properties of graphene

Optical shaping of gas targets for laser plasma ion sources

We report on the experimental demonstration of a technique to generate steep density gradients in gas-jet targets of interest to laser–plasma ion acceleration. By using an intentional low-energy prepulse, we generated a hydrodynamic blast wave in the gas to shape the target prior to the arrival of an intense CO$_{2}$ (${\it\lambda}\approx 10~{\rm\mu}\text{m}$) drive pulse. This technique has been recently shown to facilitate the generation of ion beams by shockwave acceleration (Tresca et al., Phys. Rev. Lett., vol. 115 (9), 2015, 094802). Here, we discuss and introduce a model to understand the generation of these blast waves and discuss in depth the experimental realisation of the technique, supported by hydrodynamics simulations. With appropriate prepulse energy and timing, this blast wave can generate steepened density gradients as short as $l\approx 20~{\rm\mu}\text{m}$ ($1/e$), opening up new possibilities for laser–plasma studies with near-critical gaseous targets.</jats:p

Chiral spin texture in the charge-density-wave phase of the correlated metallic Pb/Si(111) monolayer

We investigate the 1/3 monolayer $\alpha$-Pb/Si(111) surface by scanning tunneling spectroscopy (STS) and fully relativistic first-principles calculations. We study both the high-temperature $\sqrt{3}\times\sqrt{3}$ and low-temperature $3\times 3$ reconstructions and show that, in both phases, the spin-orbit interaction leads to an energy splitting as large as $25\%$ of the valence-band bandwidth. Relativistic effects, electronic correlations and Pb-substrate interaction cooperate to stabilize a correlated low-temperature paramagnetic phase with well-developed lower and upper Hubbard bands coexisting with $3\times3$ periodicity. By comparing the Fourier transform of STS conductance maps at the Fermi level with calculated quasiparticle interference from non-magnetic impurities, we demonstrate the occurrence of two large hexagonal Fermi sheets with in-plane spin polarizations and opposite helicities.Comment: 5 pages, 3 figure

Discovery of Stable and Selective Antibody Mimetics from Combinatorial Libraries of Polyvalent, Loop-Functionalized Peptoid Nanosheets.

The ability of antibodies to bind a wide variety of analytes with high specificity and high affinity makes them ideal candidates for therapeutic and diagnostic applications. However, the poor stability and high production cost of antibodies have prompted exploration of a variety of synthetic materials capable of specific molecular recognition. Unfortunately, it remains a fundamental challenge to create a chemically diverse population of protein-like, folded synthetic nanostructures with defined molecular conformations in water. Here we report the synthesis and screening of combinatorial libraries of sequence-defined peptoid polymers engineered to fold into ordered, supramolecular nanosheets displaying a high spatial density of diverse, conformationally constrained peptoid loops on their surface. These polyvalent, loop-functionalized nanosheets were screened using a homogeneous Förster resonance energy transfer (FRET) assay for binding to a variety of protein targets. Peptoid sequences were identified that bound to the heptameric protein, anthrax protective antigen, with high avidity and selectivity. These nanosheets were shown to be resistant to proteolytic degradation, and the binding was shown to be dependent on the loop display density. This work demonstrates that key aspects of antibody structure and function-the creation of multivalent, combinatorial chemical diversity within a well-defined folded structure-can be realized with completely synthetic materials. This approach enables the rapid discovery of biomimetic affinity reagents that combine the durability of synthetic materials with the specificity of biomolecular materials

Nonlinear rheology of colloidal dispersions

Colloidal dispersions are commonly encountered in everyday life and represent an important class of complex fluid. Of particular significance for many commercial products and industrial processes is the ability to control and manipulate the macroscopic flow response of a dispersion by tuning the microscopic interactions between the constituents. An important step towards attaining this goal is the development of robust theoretical methods for predicting from first-principles the rheology and nonequilibrium microstructure of well defined model systems subject to external flow. In this review we give an overview of some promising theoretical approaches and the phenomena they seek to describe, focusing, for simplicity, on systems for which the colloidal particles interact via strongly repulsive, spherically symmetric interactions. In presenting the various theories, we will consider first low volume fraction systems, for which a number of exact results may be derived, before moving on to consider the intermediate and high volume fraction states which present both the most interesting physics and the most demanding technical challenges. In the high volume fraction regime particular emphasis will be given to the rheology of dynamically arrested states.Comment: Review articl

Directed fast electron beams in ultraintense picosecond laser irradiated solid targets

We report on fast electron transport and emission patterns from solid targets irradiated by s-polarized, relativistically intense, picosecond laser pulses. A beam of multi-MeV electrons is found to be transported along the target surface in the laser polarization direction. The spatial-intensity and energy distributions of this beam are compared with the beam produced along the laser propagation axis. It is shown that even for peak laser intensities an order of magnitude higher than the relativistic threshold; laser polarization still plays an important role in electron energy transport. Results from 3D particle-in-cell simulations confirm the findings. The characterization of directional beam emission is important for applications requiring efficient energy transfer, including secondary photon and ion source development