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Guanine-quadruplex, consisting of several stacked guanine-quartets (GQs), has emerged as an important category of novel molecular targets with applications from nanoelectronic devices to anticancer drugs. Incorporation of metal cations into GQ structure is utilized to form stable G-quadruplexes, while no other passage has been reported yet. Here we report the room temperature (RT) molecular self-assembly of extensive metal-free GQ networks on Au(111) surface. Surface defect induced by an implanted molybdenum atom within Au(111) surface is used to nucleate and stabilize the cation-free GQ network. Additionally, the decorated Au(111) surface with 7-armchair graphene nanoribbons (7-AGNRs) results in more extensive GQ networks by curing the disordered phase nucleated from Au step edges spatially and chemically. Scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT) calculations confirm GQ networks' formation and unravel the nucleation and growth mechanism. This method stimulates cation-free G-quartet network formation at RT and can lead to stabilizing new emerging molecular self-assembly., Comment: 11 pages, 6 figures, 1 table

Liquid-liquid phase transition (LLPT) in supercooled water has been a long-standing controversial issue. We show simulation results of real stable first-order phase transitions between high and low density liquid (HDL and LDL)-like structures in confined supercooled water in both positive and negative pressures. These topological phase transitions originate from H-bond network ordering in molecular rotational mode after molecular exchanges are frozen. It is explained by the order parameter-dependent free energy change upon mixing liquid-like and ice-like moieties of H-bond orientations which is governed by their two- to many-body interactions. This unexplored purely H-bond orientation-driven topological phase gives mid-density and stable intermediate mixed-phase with high and low density structures. The phase diagram of supercooled water demonstrate the second and third critical points of water.

We report the prediction and observation of supra-binary ferroelectricity in a ferroelectric nanowire (FNW) covered with a semi-cylindrical gate that provides an anisotropic electric field in the FNW. There are gate-voltage-driven transitions between four polarization phases in FNW's cross section, dubbed axial-up, axial-down, radial-in and radial-out. They are determined by the interplay between the topological depolarization energy and the free energy induced by an anisotropic external electric field, in clear distinction from the conventional film-based binary ferroelectricity. When the FNW is mounted on a biased graphene nanoribbon (GNR), these transitions induce exotic current-voltage hysteresis in the FNW-GNR transistor. Our discovery suggests new operating mechanisms of ferroelectric devices. In particular, it enables intrinsic multi-bit information manipulation in parallel to the binary manipulation employed in data storage devices., Comment: 4 figures, 7 supporting figures, 2 animations

We reconstruct a matrix product state (MPS) in reduced spaces using density matrix. This scheme applies to a MPS built on a blocked quantum lattice. Each block contains $N$ physical sites that have a local space of rank $R$. The simulation in the original spaces of rank $R^N$ is used to construct density matrices for every block. They are diagonalized and only the eigenvectors corresponding to significant diagonal elements are used to transform the original spaces to smaller ones and to reconstruct the MPS in those smaller spaces accordingly. Simulations in the reduced spaces are used to reliably extrapolate the result in unreduced spaces. Moreover, to obtain a required accuracy, the ratio of the reduced space rank over the original decreases quickly with $N$. The reduced space has a saturated rank to obtain a demanded accuracy when $N\rightarrow \infty$., Comment: 4 pages, 4 figures. arXiv admin note: substantial text overlap with arXiv:1803.03779

We study the spin-$\frac{1}{2}$ antiferromagnetic Heisenberg model on an infinity-by-$N$ square lattice for even $N$'s up to $14$. Previously, the nonlinear sigma model perturbatively predicts that its spin rotational symmetry asymptotically breaks when $N\rightarrow \infty$, i.e., when it is two-dimensional (2D). However, we identified a critical width $N_c = 10$ for which this symmetry breaks spontaneously. It defines a dimensional transition from one-dimension (1D) including quasi-1D to 2D. The finite-size effect differs from that of the $N$-by-$N$ lattice. The ground state (GS) energy per site approaches the thermodynamic limit value, in agreement with the previously accepted value, by one order of $1/N$ faster than when using $N$-by-$N$ lattices in the literature. We build and variationally solve a matrix product state (MPS) on a chain, converting the $N$ sites in the rung into an effective site. We show that the area law of entanglement entropy does not apply when $N$ increases in our method, and show that the reduced density matrix of each effective site will have a saturating number of dominant diagonal elements with increasing $N$. These two characteristics make the MPS rank needed to obtain a demanded energy accuracy quickly saturate when $N$ is large, making our algorithm efficient for large $N$'s. And, the latter enables space reduction in MPS. Within the framework of MPS, we prove a theorem that the spin-spin correlation at infinite separation is the square of staggered magnetization and demonstrate that the eigenvalue structure of a building MPS unit of $\langle g\mid g\rangle$, $\mid g\rangle$ being the GS, is responsible for order, disorder and quasi-long-range order., Comment: 26 pages, 22 figures

We report that the {\pi}-electrons of graphene can be spin-polarized to create a phase with a significant spin-orbit gap at the Dirac point (DP) using a graphene-interfaced topological insulator hybrid material. We have grown epitaxial Bi2Te2Se (BTS) films on a chemical vapor deposition (CVD) graphene. We observe two linear surface bands both from the CVD graphene notably flattened and BTS coexisting with their DPs separated by 0.53 eV in the photoemission data measured with synchrotron photons. We further demonstrate that the separation between the two DPs, {\Delta}D-D, can be artificially fine-tuned by adjusting the amount of Cs atoms adsorbed on the graphene to a value as small as {\Delta}D-D = 0.12 eV to find any proximity effect induced by the DPs. Our density functional theory calculation shows a spin-orbit gap of ~20 meV in the {\pi}-band enhanced by three orders of magnitude from that of a pristine graphene, and a concomitant phase transition from a semi-metallic to a quantum spin Hall phase when {\Delta}D-D $\leq$ 0.20 eV. We thus present a practical means of spin-polarizing the {\pi}-band of graphene, which can be pivotal to advance the graphene-based spintronics., Comment: ACS Nano accepted (2015)

We employed graphene as a patternable template to protect the intrinsic surface states of thin films of topological insulators (TIs) from environment. Here we find that the graphene provides high-quality interface so that the Shubnikov de Haas (SdH) oscillation associated with a topological surface state could be observed at the interface of a metallic Bi2Se3 film with a carrier density higher than ~10^19 cm-3. Our in situ X-ray diffraction study shows that the Bi2Se3 film grows epitaxially in a quintuple layer-by-layer fashion from the bottom layer without any structural distortion by interfacial strain. The magnetotransport measurements including SdH oscillations stemming from multiple conductance channels reveal that the topological surface state, with the mobility as high as ~0.5 m^2/Vs, remains intact from the graphene underneath without degradation. Given that the graphene was prepatterned on arbitrary insulating substrates, the TI-based microelectronic design could be exploited. Our study thus provides a step forward to observe the topological surface states at the interface without degradation by tuning the interface between TI and graphene into a measurable current for device application.

Based on the dynamical mean field theory (DMFT) and angle resolved photoemission spectroscopy (ARPES), we have investigated the mechanism of high $T_c$ superconductivity in stoichiometric LiFeAs. The calculated spectrum is in excellent agreement with the observed ARPES measurement. The Fermi surface (FS) nesting, which is predicted in the conventional density functional theory method, is suppressed due to the orbital-dependent correlation effect with the DMFT method. We have shown that such marginal breakdown of the FS nesting is an essential condition to the spin-fluctuation mediated superconductivity, while the good FS nesting in NaFeAs induces a spin density wave ground state. Our results indicate that fully charge self-consistent description of the correlation effect is crucial in the description of the FS nesting-driven instabilities., Comment: 5 pages, 4 figures, supporting information

Motivated by graphene-based quantum computer we examine the time-dependence of the position-momentum and position-velocity uncertainties in the monolayer gapped graphene. The effect of the energy gap to the uncertainties is shown to appear via the Compton-like wavelength $\lambda_c$. The uncertainties in the graphene are mainly contributed by two phenomena, spreading and zitterbewegung. While the former determines the uncertainties in the long-range of time, the latter gives the highly oscillation to the uncertainties in the short-range of time. The uncertainties in the graphene are compared with the corresponding values for the usual free Hamiltonian $\hat{H}_{free} = (p_1^2 + p_2^2) / 2 M$. It is shown that the uncertainties can be under control within the quantum mechanical law if one can choose the gap parameter $\lambda_c$ freely., Comment: 12 pages, 11 figures V2: 21 pages, one more author is added. will appear in PRB

We report that 30-inch scale multiple roll-to-roll transfer and wet chemical doping considerably enhance the electrical properties of the graphene films grown on roll-type Cu substrates by chemical vapor deposition. The resulting graphene films shows a sheet resistance as low as ~30 Ohm/sq at ~90 % transparency which is superior to commercial transparent electrodes such as indium tin oxides (ITO). The monolayer of graphene shows sheet resistances as low as ~125 Ohm/sq with 97.4% optical transmittance and half-integer quantum Hall effect, indicating the high-quality of these graphene films. As a practical application, we also fabricated a touch screen panel device based on the graphene transparent electrodes, showing extraordinary mechanical and electrical performances.

For the study of molecular spin junctions, we take into account two types of couplings between the molecule and the metal leads: (i) electron transfer that gives rise to net current in the biased junction and (ii) energy transfer between the molecule and the leads. Using a rotating wave approximation in the Heisenberg representation, we derive a set of differential equations for the expectation values of relevant variables: electron and phonon populations and molecular polarization. A magnetic field control method to enhance the charge transfer at spin nanojunctions, which characterizes the molecule feature, is discussed. An approximate analytical solution of the resulting dynamical equation is supported by numerical solution. The magnetic control by charge transfer is described by transient pseudo-fermions of electrons interacting with spins. The rapid adiabatic passage of the energy between the molecule and the leads is taken into account. The current for molecular spin nanojunctions is derived.