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Characterization of mechanical unfolding intermediates of membrane proteins by coarse grained molecular dynamics simulation Chem. Phys. Lett. (IF 1.815) Pub Date : 20171120
Tatsuya Yamada, Shigeki Mitaku, Takahisa YamatoSinglemolecule force spectroscopy by atomic force microscopy allows us to get insight into the mechanical unfolding of membrane proteins, and a typical experiment exhibits characteristic patterns on the force distance curves. The origin of these patterns, however, has not been fully understood yet. We performed coarsegrained simulation of the forced unfolding of halorodopsin, reproduced the characteristic features of the experimental force distance curves. A further examination near the membranewater interface indicated the existence of a motif for the force peak formation, i.e., the occurrence of hydrophobic residues in the upper interface region and hydrophilic residues below the lower interface region.

Structural and Electronic Properties of MMOF74 (M=Mg, Co or Mn) Chem. Phys. Lett. (IF 1.815) Pub Date : 20171120
Aline de Oliveira, Guilherme Ferreira de Lima, Heitor Avelino De AbreuThe MetalOrganic Frameworks MMOF74 (M=Mg, Co or Mn) were investigated through Density Functional Theory calculations. Structural parameters and band gap energies were determined in agreement with experimental data, with errors under 2%. The methods Electron Localization Function and Quantum Theory of Atoms in Molecules were applied to the analyses of the electronic density topology of the three solids. These methodologies indicated that the bonds between the metallic cations and the oxygen atoms are predominantly ionic while the other ones are predominantly covalent. Furthermore, nonconventional hydrogen bonds were identified to MgMOF74 and CoMOF74, which were not observed to MnMOF74.

Kinetics Studies of the F + HCl → HF + Cl Reaction on an Accurate Potential Energy Surface Chem. Phys. Lett. (IF 1.815) Pub Date : 20171120
Dandan Lu, Ying Zhang, Jun LiA fulldimensional electronic ground state potential energy surface for the hydrogen abstraction reaction F + HCl → HF + Cl is developed by using the permutation invariant polynomial neural network approach based on 6509 points computed at the level of CCSD(T)F12a/AVTZ. Spinorbit correction is also taken into account at the complete active space selfconsistent field level. Theoretical thermal rate coefficients determined by the ring polymer molecular dynamics (RPMD) approach agree well with experiment, validating the accuracy of the PES. Kinetic isotope effect is also investigated.

Nanoparticle formation by laser ablation of perylene microcrystals in an aqueous solution of Triton X100 Chem. Phys. Lett. (IF 1.815) Pub Date : 20171120
Kosuke Kimura, Mikako Gibo, Chikashi Merome, Teppei Kura, Sayuri Ooshiro, Yoshiaki TamakiPerylene microcrystals in aqueous solutions containing various concentration of Triton X100, nonionic surfactant, were irradiated by a nanosecond laser under various irradiation conditions including the fluence and length of irradiation time. Perylene nanoparticles with diameters of several hundred nm were formed by the laser irradiation only when Triton X100 was added in the solutions at sufficiently high concentrations of the surfactant. The transfer of perylene molecules into the micelles of Triton X100 was avoided by optimizing the concentrations of the surfactant so that only perylene nanoparticles were obtained in the aqueous solutions.

Adsorption, Intercalation and Sensing of Helium on Yttrium Functionalized Open Edge Boron Nitride: A First principle DFT and TDDFT Study Chem. Phys. Lett. (IF 1.815) Pub Date : 20171116
Avat (Arman) Taherpour, Zahra Shahri, Omid Rezaei, Morteza Jamshidi, Thomas FellowesOpen edge BN boronnitride has a stable graphenelike structure, which could be doped by a range of impurities, so the band gap could be tuned. The optical, electrical, physicochemical properties, NBO and electron density of open edge BN that is doped by Yttrium was evaluated using DFT method as a sensor for He gas. Here, was applied HSE1PBE method exchange correlation and LANL2DZ. The density of states and natural bond orbital analysis calculated have depicted that the band gap of BNY flake after sensing He gas and it has shown change from 1.66→2.42eV. The UVVis absorption in λmax area showed a significant redshift that it is an appropriate parameter to recognize He molecule.

Rapid Quantitative Measurements of Paramagnetic Relaxation Enhancements in Cu(II)Tagged Proteins by ProtonDetected SolidState NMR Spectroscopy J. Phys. Chem. Lett. (IF 9.353) Pub Date : 20171120
Dwaipayan Mukhopadhyay, Philippe S. Nadaud, Matthew D. Shannon, Christopher P. Jaroniec 
Theoretical Design on a Series of Novel Bicyclic and Cage Nitramines as High Energy Density Compounds J. Phys. Chem. A (IF 2.847) Pub Date : 20171120
Yong Pan, Weihua Zhu 
Comparison of Biomolecular Force Fields for Alkanethiol SelfAssembled Monolayer Simulations J. Phys. Chem. C (IF 4.536) Pub Date : 20171120
Pratiti Bhadra, Shirley W. I. Siu 
Characterization of Platinum Electrode Surfaces by Electrochemical Surface Forces Measurement J. Phys. Chem. C (IF 4.536) Pub Date : 20171120
Sho Fujii, Motohiro Kasuya, Kazue Kurihara 
Lifting the Spectral Crosstalk in Multifluorophore Assemblies J. Phys. Chem. C (IF 4.536) Pub Date : 20171120
Pavel Moroz, William P. Klein, Kiernan Akers, Abigail Vore, Natalia Kholmicheva, Natalia Razgoniaeva, Dmitriy Khon, Sebastián A. Díaz, Igor L. Medintz, Mikhail Zamkov 
Gas Phase Chemistry of Trimethylboron in Thermal Chemical Vapor Deposition J. Phys. Chem. C (IF 4.536) Pub Date : 20171120
Mewlude Imam, Laurent Souqui, Jan Herritsch, Andreas Stegmüller, Carina Höglund, Susann Schmidt, Richard HallWilton, Hans Högberg, Jens Birch, Ralf Tonner, Henrik Pedersen 
Effect of Temperature on the Organization of Acetonitrile at the Silica/Liquid Interface J. Phys. Chem. C (IF 4.536) Pub Date : 20171120
Amanda J. Souna, Tylar L. Clark, John T. Fourkas 
Unraveling the Formation Mechanism of Dendritic Fibrous Nanosilica Langmuir (IF 3.833) Pub Date : 20171120
Ayan Maity, Avik Das, Debasis Sen, Subhasish Mazumder, Vivek Polshettiwar 
Aerogels from Chloromethyltrimethoxysilane and Their Functionalizations Langmuir (IF 3.833) Pub Date : 20171120
Tomoki Kimura, Taiyo Shimizu, Kazuyoshi Kanamori, Ayaka Maeno, Hironori Kaji, Kazuki Nakanishi 
Role Transformation of Poly(Nisopropylacrylamide) Microgels from Stabilizer to Seed in Dispersion Polymerization by Controlling the Water Content in Methanol–Water Mixture Langmuir (IF 3.833) Pub Date : 20171120
Rui Chen, Ning Ren, Xin Jin, Xinyuan Zhu 
Characterization of topological phases of dimerized Kitaev chain via edge correlation functions Phys. Rev. B (IF 3.836) Pub Date : 20171120
Yucheng Wang, JianJian Miao, HuiKe Jin, and Shu ChenWe study analytically topological properties of a noninteracting modified dimerized Kitaev chain and an exactly solvable interacting dimerized Kitaev chain under open boundary conditions by analyzing two introduced edge correlation functions. The interacting dimerized Kitaev chain at the symmetry point Δ = t and the chemical potential μ = 0 can be exactly solved by applying two JordanWigner transformations and a spin rotation, which permits us to calculate the edge correlation functions analytically. We demonstrate that the two edge correlation functions can be used to characterize the trivial, SuSchriefferHeegerlike topological and topological superconductor phases of both the noninteracting and interacting systems and give their phase diagrams.

Single layers and multilayers of GaN and AlN in squareoctagon structure: Stability, electronic properties, and functionalization Phys. Rev. B (IF 3.836) Pub Date : 20171120
E. Gürbüz, S. Cahangirov, E. Durgun, and S. CiraciFurther to planar singlelayer hexagonal structures, GaN and AlN can also form freestanding, singlelayer structures constructed from squares and octagons. We performed an extensive analysis of dynamical and thermal stability of these structures in terms of ab initio finitetemperature molecular dynamics and phonon calculations together with the analysis of Raman and infrared active modes. These singlelayer squareoctagon structures of GaN and AlN display directional mechanical properties and have wide, indirect fundamental band gaps, which are smaller than their hexagonal counterparts. These density functional theory band gaps, however, increase and become wider upon correction. Under uniaxial and biaxial tensile strain, the fundamental band gaps decrease and can be closed. The electronic and magnetic properties of these singlelayer structures can be modified by adsorption of various adatoms, or by creating neutral cationanion vacancies. The singlelayer structures attain magnetic moment by selected adatoms and neutral vacancies. In particular, localized gap states are strongly dependent on the type of vacancy. The energetics, binding, and resulting electronic structure of bilayer, trilayer, and threedimensional (3D) layered structures constructed by stacking the single layers are affected by vertical chemical bonds between adjacent layers. In addition to van der Waals interaction, these weak vertical bonds induce buckling in planar geometry and enhance their binding, leading to the formation of stable 3D layered structures. In this respect, these multilayers are intermediate between van der Waals solids and wurtzite crystals, offering a wide range of tunability.

Openboundary reflection of quantum well states at Pb(111) Phys. Rev. B (IF 3.836) Pub Date : 20171120
M. Müller, N. Néel, S. Crampin, and J. KrögerUsing a scanning tunneling microscope, confined electron states are studied that exist above subsurface nanometersized voids at Pb(111), where potential barriers at the parallel vacuumPb(111) and Pb(111)void interfaces establish a principal series of quantum well states that are further confined laterally by strong reflection at the open boundaries at the edges of the void. The influence of the size, depth, and shape of the voids on the effectiveness of the lateral confinement is discussed. Standing wave patterns observed in differential conductance maps unravel the dispersion of the relevant underlying Pb electron states.

Spincharge conversion in disordered twodimensional electron gases lacking inversion symmetry Phys. Rev. B (IF 3.836) Pub Date : 20171120
Chunli Huang, Mirco Milletarì, and Miguel A. CazalillaWe study the spincharge conversion mechanisms in a twodimensional gas of electrons moving in a smooth disorder potential by accounting for both Rashbatype and Mott's skew scattering contributions. We find that the quantum interference effects between spinflip and skew scattering give rise to anisotropic spin precession scattering (ASP), a direct spincharge conversion mechanism that was discovered in an earlier study of graphene decorated with adatoms [Huang et al., Phys. Rev. B 94, 085414 (2016)]. Our findings suggest that, together with other spincharge conversion mechanisms such as the inverse galvanic effect, ASP is a fairly universal phenomenon that should be present in disordered twodimensional systems lacking inversion symmetry.

Spinpolarized ballistic conduction through correlated AuNiMnSbAu heterostructures Phys. Rev. B (IF 3.836) Pub Date : 20171120
C. Morari, W. H. Appelt, A. Östlin, A. PrinzZwick, U. Schwingenschlögl, U. Eckern, and L. ChioncelWe examine the ballistic conduction through AuNiMnSbAu heterostructures consisting of up to four units of the halfmetallic NiMnSb in the scattering region, using density functional theory (DFT) methods. For a single NiMnSb unit the transmission function displays a spin polarization of around 50 % in a window of 1 eV centered around the Fermi level. By increasing the number of layers, an almost complete spin polarization of the transmission is obtained in this energy range. Supplementing the DFT calculations with local electronic interactions, of Hubbardtype on the Mn sites, leads to a hybridization between the interface and manybody states. The significant reduction of the spin polarization seen in the density of states is not apparent in the spin polarization of the conduction electron transmission, which suggests that the hybridized interface and manybody induced states are localized.

Optical conductivity of a twodimensional metal near a quantum critical point: The status of the extended Drude formula Phys. Rev. B (IF 3.836) Pub Date : 20171120
Andrey V. Chubukov and Dmitrii L. Maslov 
Spinorbit coupling, optical transitions, and spin pumping in monolayer and fewlayer InSe Phys. Rev. B (IF 3.836) Pub Date : 20171120
S. J. Magorrian, V. Zólyomi, and V. I. Fal'koWe show that spinorbit coupling (SOC) in InSe enables the optical transition across the principal band gap to couple with inplane polarized light. This transition, enabled by p x , y ↔ p z hybridization due to intraatomic SOC in both In and Se, can be viewed as a transition between two dominantly s  and p z orbital based bands, accompanied by an electron spinflip. Having parametrized k · p theory using firstprinciples density functional theory we estimate the absorption for σ ± circularly polarized photons in the monolayer as ∼ 1.5 %, which saturates to ∼ 0.3 % in thicker films (3–5 layers). Circularly polarized light can be used to selectively excite electrons into spinpolarized states in the conduction band, which permits optical pumping of the spin polarization of In nuclei through the hyperfine interaction.

Chemically exfoliatedMoS2layers: Spectroscopic evidence for the semiconducting nature of the dominant trigonal metastable phase Phys. Rev. B (IF 3.836) Pub Date : 20171120
Banabir Pal, Anjali Singh, Sharada G., Pratibha Mahale, Abhinav Kumar, S. Thirupathaiah, H. Sezen, M. Amati, Luca Gregoratti, Umesh V. Waghmare, and D. D. SarmaA metastable trigonal phase, existing only as small patches on a chemically exfoliated fewlayered, thermodynamically stable 1 H phase of Mo S 2 , is believed to critically influence the properties of Mo S 2 based devices. The electronic structure of this metastable phase is little understood in the absence of a direct experimental investigation of its electronic properties, complicated further by conflicting claims from theoretical investigations. We address this issue by investigating the electronic structure of this minority phase in chemically exfoliated Mo S 2 fewlayered systems by enhancing its contributions with the use of highly spatially resolved ( ≤ 120 nm resolution) photoemission spectroscopy and Raman spectroscopy in conjunction with stateoftheart electronic structure calculations. Based on these results, we establish that the ground state of this phase, arrived at by the chemical exfoliation of Mo S 2 using the usual Li intercalation technique, is a small gap ( ∼ 90 ± 40 meV ) semiconductor in contrast to most claims in the literature; we also identify the specific trigonal structure it has among many suggested ones.

Anisotropic pseudopotential characterization of quantum Hall systems under a tilted magnetic field Phys. Rev. B (IF 3.836) Pub Date : 20171120
Bo Yang, Ching Hua Lee, Chi Zhang, and ZiXiang HuWe analytically derived the effective twobody interaction for a finite thickness quantum Hall system with a harmonic perpendicular confinement and an inplane magnetic field. The anisotropic effective interaction in the lowest Landau level (LLL) and first Landau level (1LL) are expanded in the basis of the generalized pseudopotentials (PPs), and we analyze how the coefficients of some prominent isotropic and anisotropic PPs depend on the thickness of the sample and the strength of the inplane magnetic field. We also investigate the stability of the topological quantum Hall states, especially the Laughlin state and its emergent guiding center metric, which we can now compute analytically. An interesting reorientation of the anisotropy direction of the Laughlin state in the 1LL is revealed, and we also discuss various possible experimental ramifications for this quantum Hall system with broken rotational symmetry.

Quantum field theory of Xcube fracton topological order and robust degeneracy from geometry Phys. Rev. B (IF 3.836) Pub Date : 20171120
Kevin Slagle and Yong Baek KimWe propose a quantum field theory description of the Xcube model of fracton topological order. The field theory is not (and cannot be) a topological quantum field theory (TQFT) since, unlike the Xcube model, TQFTs are invariant (i.e., symmetric) under continuous spacetime transformations. However, the theory is instead invariant under a certain subgroup of the conformal group. We describe how braiding statistics and groundstate degeneracy are reproduced by the field theory, and how the the Xcube Hamiltonian and field theory can be minimally coupled to matter fields. We also show that even on a manifold with trivial topology, spatial curvature can induce a groundstate degeneracy that is stable to arbitrary local perturbations! Our formalism may allow for the description of other fracton field theories, where the only necessary input is an equation of motion for a charge density.

Principal component analysis for fermionic critical points Phys. Rev. B (IF 3.836) Pub Date : 20171120
Natanael C. Costa, Wenjian Hu, Z. J. Bai, Richard T. Scalettar, and Rajiv R. P. SinghWe use determinant quantum Monte Carlo (DQMC), in combination with the principal component analysis (PCA) approach to unsupervised learning, to extract information about phase transitions in several of the most fundamental Hamiltonians describing strongly correlated materials. We first explore the zerotemperature antiferromagnet to singlet transition in the periodic Anderson model, the Mott insulating transition in the Hubbard model on a honeycomb lattice, and the magnetic transition in the 1/6filled Lieb lattice. We then discuss the prospects for learning finite temperature superconducting transitions in the attractive Hubbard model, for which there is no sign problem. Finally, we investigate finite temperature charge density wave (CDW) transitions in the Holstein model, where the electrons are coupled to phonon degrees of freedom, and carry out a finite size scaling analysis to determine T c . We examine the different behaviors associated with HubbardStratonovich auxiliary field configurations on both the entire spacetime lattice and on a single imaginary time slice, or other quantities, such as equaltime Green's and pairpair correlation functions.

Highpressure versus isoelectronic doping effect on the honeycomb iridateNa2IrO3 Phys. Rev. B (IF 3.836) Pub Date : 20171120
V. Hermann, J. EbadAllah, F. Freund, I. M. Pietsch, A. Jesche, A. A. Tsirlin, J. Deisenhofer, M. Hanfland, P. Gegenwart, and C. A. KuntscherWe study the effect of isoelectronic doping and external pressure in tuning the ground state of the honeycomb iridate Na 2 IrO 3 by combining optical spectroscopy with synchrotron xray diffraction measurements on single crystals. The obtained optical conductivity of Na 2 IrO 3 is discussed in terms of a Mottinsulating picture versus the formation of quasimolecular orbitals and in terms of Kitaev interactions. With increasing Li content x , ( Na 1 − x Li x ) 2 IrO 3 moves deeper into the Mottinsulating regime, and there are indications that up to a doping level of 24% the compound comes closer to the Kitaev limit. The optical conductivity spectrum of singlecrystalline α − Li 2 IrO 3 does not follow the trends observed for the series up to x = 0.24 . There are strong indications that α − Li 2 IrO 3 is not as close to the Kitaev limit as Na 2 IrO 3 and lies closer to the quasimolecular orbital picture instead. Except for the pressureinduced hardening of the phonon modes, the optical properties of Na 2 IrO 3 seem to be robust against external pressure. Possible explanations of the unexpected evolution of the optical conductivity with isolectronic doping and the drastic change between x = 0.24 and x = 1 are given by comparing the pressureinduced changes of lattice parameters and the optical conductivity with the corresponding changes induced by doping.

Entanglement spectroscopy on a quantum computer Phys. Rev. B (IF 3.836) Pub Date : 20171120
Sonika Johri, Damian S. Steiger, and Matthias Troyer 
Amplitude mode oscillations in pumpprobe photoemission spectra from adwave superconductor Phys. Rev. B (IF 3.836) Pub Date : 20171120
B. Nosarzewski, B. Moritz, J. K. Freericks, A. F. Kemper, and T. P. DevereauxRecent developments in the techniques of ultrafast pumpprobe photoemission have made possible the search for collective modes in strongly correlated systems out of equilibrium. Including inelastic scattering processes and a retarded interaction, we simulate time and angleresolved photoemission spectroscopy (trARPES) to study the amplitude mode of a d wave superconductor, a collective mode excited through the nonlinear lightmatter coupling to the pump pulse. We find that the amplitude mode oscillations of the d wave order parameter occur in phase at a single frequency that is twice the quasisteadystate maximum gap size after pumping. We comment on the necessary conditions for detecting the amplitude mode in trARPES experiments.

Magnetic solitons and magnetic phase diagram of the hexagonal chiral crystalCrNb3S6in oblique magnetic fields Phys. Rev. B (IF 3.836) Pub Date : 20171120
Junichiro Yonemura, Yusuke Shimamoto, Takanori Kida, Daichi Yoshizawa, Yusuke Kousaka, Sadafumi Nishihara, Francisco Jose Trindade Goncalves, Jun Akimitsu, Katsuya Inoue, Masayuki Hagiwara, and Yoshihiko TogawaWe investigate the magnetic torque and magnetoresistance (MR) responses in oblique magnetic fields in micrometersized specimens of the hexagonal chiral magnetic crystal CrNb 3 S 6 . The results exhibit hysteresis over a wide range of applied field angles, while reversible behavior appears only when the magnetic field is closely aligned to the helical axis of the crystal. Stepwise changes of the magnetic torque and MR detected in the hysteresis region indicate the existence of chiral solitons in the oblique magnetic fields. A magnetic phase diagram is derived from the experimental results, and the stability of the chiral magnetic phases, such as the chiral soliton lattice and chiral conical phase, and the nature of the phase transition between them are discussed.

Magneticfieldinduced decrease of the spin Peltier effect inPt/Y3Fe5O12system at room temperature Phys. Rev. B (IF 3.836) Pub Date : 20171120
Ryuichi Itoh, Ryo Iguchi, Shunsuke Daimon, Koichi Oyanagi, Kenichi Uchida, and Eiji SaitohWe report the observation of magneticfieldinduced decrease of the spin Peltier effect (SPE) in a junction of a paramagnetic metal Pt and a ferrimagnetic insulator Y 3 Fe 5 O 12 (YIG) at room temperature. For driving the SPE, spin currents are generated via the spin Hall effect from applied charge currents in the Pt layer, and injected into the adjacent thick YIG film. The resultant temperature modulation is detected by a commonly used thermocouple attached to the Pt/YIG junction. The output of the thermocouple shows sign reversal when the magnetization is reversed and linearly increases with the applied current, demonstrating the detection of the SPE signal. We found that the SPE signal decreases with the magnetic field. The observed decreasing rate was found to be comparable to that of the spin Seebeck effect (SSE), suggesting the dominant and similar contribution of the lowenergy magnons in the SPE as in the SSE.

Coupling of structure to magnetic and superconducting orders in quasionedimensionalK2Cr3As3 Phys. Rev. B (IF 3.836) Pub Date : 20171120
K. M. Taddei, Q. Zheng, A. S. Sefat, and C. de la CruzQuasionedimensional A 2 Cr 3 As 3 (with A = K , Cs, Rb) is an intriguing new family of superconductors which exhibit many similar features to the cuprate and ironbased unconventional superconductor families. Yet, in contrast to these systems, no charge or magnetic ordering has been observed which could provide the electronic correlations presumed necessary for an unconventional superconducting pairing mechanism—an absence which defies predictions of firstprinciples models. We report the results of neutron scattering experiments on polycrystalline K 2 Cr 3 As 3 ( T c ∼ 7 K ) which probed the lowtemperature dynamics near T c . Neutron diffraction data evidence a subtle response of the nuclear lattice to the onset of superconductivity while inelastic scattering reveals a highly dispersive column of intensity at the commensurate wave vector q = 00 1 2 which loses intensity beneath T c —indicative of shortrange magnetic fluctuations. Using linear spinwave theory, we model the observed scattering and suggest a possible structure to the shortrange magnetic order. These observations suggest that K 2 Cr 3 As 3 is in close proximity to a magnetic instability and that the incipient magnetic order both couples strongly to the lattice and competes with superconductivity, in direct analogy with the ironbased superconductors.

Dopinginduced quantum crossover inEr2Ti2−xSnxO7 Phys. Rev. B (IF 3.836) Pub Date : 20171120
M. Shirai, R. S. Freitas, J. Lago, S. T. Bramwell, C. Ritter, and I. ŽivkovićWe present the results of the investigation of magnetic properties of the Er 2 Ti 2 − x Sn x O 7 series. For small doping values, the ordering temperature decreases linearly with x , while the moment configuration remains the same as in the x = 0 parent compound. Around x = 1.7 doping level, we observe a change in the behavior, where the ordering temperature starts to increase and new magnetic Bragg peaks appear. For the first time, we present evidence of a longrange order (LRO) in Er 2 Sn 2 O 7 ( x = 2.0 ) below T N = 130 mK. It is revealed that the moment configuration corresponds to a PalmerChalker type with a value of the magnetic moment significantly renormalized compared to x = 0 . We discuss our results in the framework of a possible quantum phase transition occurring close to x = 1.7 .

Determining the vortex tilt relative to a superconductor surface Phys. Rev. B (IF 3.836) Pub Date : 20171120
V. G. Kogan and J. R. KirtleyIt is of interest to determine the exit angle of a vortex from a superconductor surface, since this affects the intervortex interactions and their consequences. Two ways to determine this angle are to image the vortex magnetic fields above the surface, or the vortex core shape at the surface. In this work we evaluate the field h ( x , y , z ) above a flat superconducting surface x , y and the currents J ( x , y ) at that surface for a straight vortex tilted relative to the normal to the surface, for both the isotropic and anisotropic cases. In principle, these results can be used to determine the vortex exit tilt angle from analyses of magnetic field imaging or density of states data.

Unconventional superconductivity and an ambientpressure magnetic quantum critical point in singlecrystalLaNiC2 Phys. Rev. B (IF 3.836) Pub Date : 20171120
J. F. Landaeta, D. Subero, P. Machado, F. Honda, and I. BonaldeSuperconductivity in noncentrosymmetric LaNiC 2 is expected to be induced by electronphonon interactions due to its lack of magnetic instabilities. The nonBardeenCooperSchrieffer (BCS) behaviors found in this material call into question the longstanding idea that relates unconventional superconductivity with magnetic interactions. Here we report magnetic penetrationdepth measurements in a highpurity single crystal of LaNiC 2 at pressures up to 2.5 GPa and temperatures down to 0.04 K. At ambient pressure and below 0.5 T c the penetration depth goes as T 4 for the inplane and T 2 for the outofplane component, firmly implying the existence of point nodes in the energy gap and the unconventional character of this superconductor. The present study also provides evidence of magnetism in LaNiC 2 by unraveling a pressureinduced antiferromagnetic phase inside the superconducting state at temperatures below 0.5 K, with a quantum critical point around ambient pressure. The results presented here maintain a solid base for the notion that unconventional superconductivity only arises near magnetic order or fluctuations.

Thickness and angular dependence of the magnetocurrent of hot electrons in a magnetic tunnel transistor with crossed anisotropies Phys. Rev. B (IF 3.836) Pub Date : 20171120
C. Vautrin, D. Lacour, G. Sala, Y. Lu, F. Montaigne, and M. HehnWe have studied the thickness and angular dependence of the magnetocurrent of hot electrons in a magnetic tunnel transistor (MTT) with crossed magnetic anisotropies. In a first step, we show that the magnetocurrent increases with ferromagnetic layer thickness as for MTTs with collinear magnetic configurations. The maximum magnetocurrent value is obtained to be 85%, which is close to the theoretical maximum value of 100% for MTTs with crossed magnetic configurations. In a second step, we demonstrate that we are able to reproduce both current vs field direction and current vs field intensity measurements in a framework taking into account a reduced number of magnetic parameters and a simple cosine dependence of the hotelectron current on the angle between magnetizations.

Magnetization, specific heat, and thermal conductivity of hexagonalErMnO3single crystals Phys. Rev. B (IF 3.836) Pub Date : 20171120
J. D. Song, C. Fan, Z. Y. Zhao, F. B. Zhang, J. Y. Zhao, X. G. Liu, X. Zhao, Y. J. Liu, J. F. Wang, and X. F. SunWe report a study of magnetism and magnetic transitions of hexagonal ErMnO 3 single crystals by magnetization, specific heat, and heat transport measurements. Magnetization data show that the c axis magnetic field induces three magnetic transitions at 0.8, 12, and 28 T. The specific heat shows a peak at 2.2 K, which is due to a magnetic transition of Er 3 + moments. For low T thermal conductivity ( κ ) , a clear diplike feature appears in the κ ( H ) isotherm at 1–1.25 T for H ∥ a b , while in the case of H ∥ c , a steplike increase is observed at 0.5–0.8 T. The transition fields in κ ( H ) are in good agreement with those obtained from magnetization, and the anomaly of κ can be understood by a spinphonon scattering scenario. The natures of magnetic structures and corresponding fieldinduced transitions at low temperatures are discussed.

Spin excitations and quantum criticality in the quasionedimensional Isinglike ferromagnetCoCl2·2D2Oin a transverse field Phys. Rev. B (IF 3.836) Pub Date : 20171120
J. Larsen, T. K. Schäffer, U. B. Hansen, S. L. Holm, S. R. Ahl, R. ToftPetersen, J. Taylor, G. Ehlers, J. Jensen, H. M. Rønnow, K. Lefmann, and N. B. ChristensenWe present experimental evidence for a quantum phase transition in the easyaxis S = 3 / 2 anisotropic quasionedimensional ferromagnet CoCl 2 · 2 D 2 O in a transverse field. Elastic neutron scattering shows that the magnetic order parameter vanishes at a transverse critical field μ 0 H c = 16.05 (4) T, while inelastic neutron scattering shows that the gap in the magnetic excitation spectrum vanishes at the same field value, and reopens for H > H c . The field dependence of the order parameter and the gap are well described by critical exponents β = 0.45 ± 0.09 and z ν close to 1 / 2 , implying that the quantum phase transition in CoCl 2 · 2 D 2 O differs significantly from the textbook version of a S = 1 / 2 Ising chain in a transverse field. We attribute the difference to weak but finite threedimensionality of the magnetic interactions.

Highly efficient gasphase reactivity of protonated pyridine radicals with propene Phys. Chem. Chem. Phys. (IF 4.123) Pub Date : 20171113
Cameron C. Bright, Matthew B. Prendergast, Patrick D. Kelly, James P. Bezzina, Stephen J. Blanksby, Gabriel da Silva, Adam J. Trevitt 
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations Phys. Chem. Chem. Phys. (IF 4.123) Pub Date : 20171110
Lluís Blancafort, Alexander A. Voityuk 
Charge doping in graphene on thermodynamically preferred BiFeO3(0001) polar surfaces Phys. Chem. Chem. Phys. (IF 4.123) Pub Date : 20171109
JianQing Dai, XiaoYa Li, JieWang Xu 
Conformational collapse of spherical poly(Nisopropylacrylamide) brushes under the constraint of bound micelles Phys. Chem. Chem. Phys. (IF 4.123) Pub Date : 20171106
PengWei Zhu, Luguang Chen 
Erratum: Resonance Effects in Photoemission Time Delays [Phys. Rev. Lett.115, 133001 (2015)] Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
M. Sabbar, S. Heuser, R. Boge, M. Lucchini, T. Carette, E. Lindroth, L. Gallmann, C. Cirelli, and U. KellerDOI:https://doi.org/10.1103/PhysRevLett.119.219901

Z3Parafermionic Zero Modes without Andreev Backscattering from the2/3Fractional Quantum Hall State Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Yahya Alavirad, David Clarke, Amit Nag, and Jay D. SauParafermionic zero modes are a novel set of excitations displaying nonAbelian statistics somewhat richer than that of Majorana modes. These modes are predicted to occur when nearby fractional quantum Hall edge states are gapped by an interposed superconductor. Despite substantial experimental progress, we argue that the necessary crossed Andreev reflection in this arrangement is a challenging milestone to reach. We propose a superconducting quantum dot array structure on a fractional quantum Hall edge that can lead to parafermionic zero modes from coherent superconducting forward scattering on a quantum Hall edge. Such coherent forward scattering has already been demonstrated in recent experiments. We show that for a spinsinglet superconductor interacting with loops of spin unpolarized 2 / 3 fractional quantum edge, even an array size of order 10 should allow one to systematically tune into a parafermionic degeneracy.

Thermodynamic Evidence for the FuldeFerrellLarkinOvchinnikov State in theKFe2As2Superconductor Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Changwoo Cho, Jonathan Haiwei Yang, Noah F. Q. Yuan, Junying Shen, Thomas Wolf, and Rolf LortzWe investigate the magnetic phase diagram near the upper critical field of KFe 2 As 2 by magnetic torque and specific heat experiments using a highresolution piezorotary positioner to precisely control the parallel alignment of the magnetic field with respect to the FeAs layers. We observe a clear double transition when the field is strictly aligned in the plane and a characteristic upturn of the upper critical field line, which goes far beyond the Pauli limit at 4.8 T. This provides firm evidence that a FuldeFerrellLarkinOvchinnikov state exists in this ironbased KFe 2 As 2 superconductor.

Observation of Bogoliubov Band Hybridization in the Optimally Doped TrilayerBi2Sr2Ca2Cu3O10+δ Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
So Kunisada, Shintaro Adachi, Shiro Sakai, Nae Sasaki, Mitsuhiro Nakayama, Shuntaro Akebi, Kenta Kuroda, Takao Sasagawa, Takao Watanabe, Shik Shin, and Takeshi Kondo 
Correlated ThreeDimensional Imaging of Dislocations: Insights into the Onset of Thermal Slip in Semiconductor Wafers Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
D. Hänschke, A. Danilewsky, L. Helfen, E. Hamann, and T. Baumbach 
Instabilities of Jammed Packings of Frictionless Spheres Under Load Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Ning Xu, Andrea J. Liu, and Sidney R. NagelWe consider the contribution to the density of vibrational states and the distribution of energy barrier heights of incipient instabilities in a glass modeled by a jammed packing of spheres. On approaching an instability, the frequency of a normal mode and the height of the energy barrier to cross into a new ground state both vanish. These instabilities produce a contribution to the density of vibrational states that scales as ω 3 at low frequencies ω , and a contribution to the distribution of energy barriers Δ H that scales as Δ H − 1 / 3 at low barrier heights.

Correlation between Local Structure Order and Spatial Heterogeneity in a Metallic Glass Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Fan Zhu, Akihiko Hirata, Pan Liu, Shuangxi Song, Yuan Tian, Jiuhui Han, Takeshi Fujita, and Mingwei ChenAlthough nanoscale spatial heterogeneity of metallic glasses has been demonstrated by extensive experimental and theoretical investigations, the nature of spatial heterogeneity remains poorly known owing to the absence of a structural depiction of the inhomogeneity from experimental insight. Here we report the experimental characterization of the spatial heterogeneity of a metallic glass by utilizing stateoftheart angstrombeam electron diffraction and scanning transmission electron microscopy. The subnanoscale electron diffraction reveals that the nanoscale spatial heterogeneity and corresponding density fluctuation have a close correlation with the local structure variation from icosahedronlike to tetragonal crystallike order. The structural insights of spatial heterogeneity have important implications in understanding the properties and dynamics of metallic glasses.

Superfluid Filaments of Dipolar Bosons in Free Space Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Fabio Cinti, Alberto Cappellaro, Luca Salasnich, and Tommaso MacrìWe systematically investigate the zero temperature phase diagram of bosons interacting via dipolar interactions in three dimensions in free space via path integral Monte Carlo simulations with a few hundreds of particles and periodic boundary conditions based on the worm algorithm. Upon increasing the strength of the dipolar interaction and at sufficiently high densities we find a wide region where filaments are stabilized along the direction of the external field. Most interestingly by computing the superfluid fraction we conclude that the superfluidity is anisotropic and is greatly suppressed along the orthogonal plane. Finally, we perform simulations at finite temperature confirming the stability of the filaments against thermal fluctuations and provide an estimate of the superfluid fraction in the weak coupling limit in the framework of the Landau twofluid model.

Double Contact During Drop Impact on a Solid Under Reduced Air Pressure Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Er Qiang Li, Kenneth R. Langley, Yuan Si Tian, Peter D. Hicks, and Sigurdur T. ThoroddsenDrops impacting on solid surfaces entrap small bubbles under their centers, owing to the lubrication pressure which builds up in the thin intervening air layer. We use ultrahighspeed interference imaging, at 5 Mfps, to investigate how this air layer changes when the ambient air pressure is reduced below atmospheric. Both the radius and the thickness of the air disc become smaller with reduced air pressure. Furthermore, we find the radial extent of the air disc bifurcates, when the compressibility parameter exceeds ∼ 25 . This bifurcation is also imprinted onto some of the impacts, as a double contact. In addition to the central air disc inside the first ring contact, this is immediately followed by a second ring contact, which entraps an outer toroidal strip of air, which contracts into a ring of bubbles. We find this occurs in a regime where Navier slip, due to rarefied gas effects, enhances the rate gas can escape from the path of the droplet.

What Controls Thermoosmosis? Molecular Simulations Show the Critical Role of Interfacial Hydrodynamics Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Li Fu, Samy Merabia, and Laurent JolyThermoosmotic and related thermophoretic phenomena can be found in many situations from biology to colloid science, but the underlying molecular mechanisms remain largely unexplored. Using molecular dynamics simulations, we measure the thermoosmosis coefficient by both mechanocaloric and thermoosmotic routes, for different solidliquid interfacial energies. The simulations reveal, in particular, the crucial role of nanoscale interfacial hydrodynamics. For nonwetting surfaces, thermoosmotic transport is largely amplified by hydrodynamic slip at the interface. For wetting surfaces, the position of the hydrodynamic shear plane plays a key role in determining the amplitude and sign of the thermoosmosis coefficient. Finally, we measure a giant thermoosmotic response of the watergraphene interface, which we relate to the very low interfacial friction displayed by this system. These results open new perspectives for the design of efficient functional interfaces for, e.g., wasteheat harvesting.

Three Dimensional Photonic Dirac Points in Metamaterials Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Qinghua Guo, Biao Yang, Lingbo Xia, Wenlong Gao, Hongchao Liu, Jing Chen, Yuanjiang Xiang, and Shuang ZhangTopological semimetals, representing a new topological phase that lacks a full band gap in bulk states and exhibiting nontrivial topological orders, recently have been extended to photonic systems, predominantly in photonic crystals and to a lesser extent metamaterials. Photonic crystal realizations of Dirac degeneracies are protected by various space symmetries, where Bloch modes span the spin and orbital subspaces. Here, we theoretically show that Dirac points can also be realized in effective media through the intrinsic degrees of freedom in electromagnetism under electromagnetic duality. A pair of spinpolarized Fermiarclike surface states is observed at the interface between air and the Dirac metamaterials. Furthermore, eigenreflection fields show the decoupling process from a Dirac point to two Weyl points. We also find the topological correlation between a Dirac point and vortex or vector beams in classical photonics. The experimental feasibility of our scheme is demonstrated by designing a realistic metamaterial structure. The theoretical proposal of the photonic Dirac point lays the foundation for unveiling the connection between intrinsic physics and global topology in electromagnetism.

Cavity QED Engineering of Spin Dynamics and Squeezing in a Spinor Gas Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Stuart J. Masson, M. D. Barrett, and Scott ParkinsWe propose a method for engineering spin dynamics in ensembles of integerspin atoms confined within a highfinesse optical cavity. Our proposal uses cavityassisted Raman transitions to engineer a Dicke model for integerspin atoms, which, in a dispersive limit, reduces to effective atomatom interactions within the ensemble. This scheme offers a promising and flexible new avenue for the exploration of a wide range of spinor manybody physics. As an example of this, we present results showing that this method can be used to generate spinnematic squeezing in an ensemble of spin1 atoms. With realistic parameters, the scheme should enable substantial squeezing on time scales much shorter than current experiments with spin1 BoseEinstein condensates.

Threshold and Jet Radius Joint Resummation for SingleInclusive Jet Production Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Xiaohui Liu, SvenOlaf Moch, and Felix RingerWe present the first threshold and jet radius jointly resummed cross section for singleinclusive hadronic jet production. We work at nexttoleading logarithmic accuracy and our framework allows for a systematic extension beyond the currently achieved precision. Longstanding numerical issues are overcome by performing the resummation directly in momentum space within soft collinear effective theory. We present the first numerical results for the LHC and observe an improved description of the available data. Our results are of immediate relevance for LHC precision phenomenology including the extraction of parton distribution functions and the QCD strong coupling constant.

Asymptotic Safety Guaranteed in Supersymmetry Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Andrew D. Bond and Daniel F. LitimWe explain how asymptotic safety arises in fourdimensional supersymmetric gauge theories. We provide asymptotically safe supersymmetric gauge theories together with their superconformal fixed points, R charges, phase diagrams, and UVIR connecting trajectories. Strict perturbative control is achieved in a Veneziano limit. Consistency with unitarity and the a theorem is established. We find that supersymmetry enhances the predictivity of asymptotically safe theories.

Probing SubGeV Mass Strongly Interacting Dark Matter with a LowThreshold Surface Experiment Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Jonathan H. DavisUsing data from the ν cleus detector, based on the surface of Earth, we place constraints on dark matter in the form of strongly interacting massive particles (SIMPs) which interact with nucleons via nuclearscale cross sections. For large SIMPnucleon cross sections, the sensitivity of traditional direct dark matter searches using underground experiments is limited by the energy loss experienced by SIMPs, due to scattering with the rock overburden and experimental shielding on their way to the detector apparatus. Hence, a surfacebased experiment is ideal for a SIMP search, despite the much larger background resulting from the lack of shielding. We show using data from a recent surface run of a lowthreshold cryogenic detector that values of the SIMPnucleon cross section up to approximately 10 − 27 cm 2 can be excluded for SIMPs with masses above 100 MeV.

Hořava Gravity is Asymptotically Free in2+1Dimensions Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
Andrei O. Barvinsky, Diego Blas, Mario HerreroValea, Sergey M. Sibiryakov, and Christian F. SteinwachsWe compute the β functions of marginal couplings in projectable Hořava gravity in 2 + 1 spacetime dimensions. We show that the renormalization group flow has an asymptotically free fixed point in the ultraviolet (UV), establishing the theory as a UVcomplete model with dynamical gravitational degrees of freedom. Therefore, this theory may serve as a toy model to study fundamental aspects of quantum gravity. Our results represent a step forward towards understanding the UV properties of realistic versions of Hořava gravity.

Efficient LowOrder Approximation of FirstPassage Time Distributions Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
David Schnoerr, Botond Cseke, Ramon Grima, and Guido SanguinettiWe consider the problem of computing firstpassage time distributions for reaction processes modeled by master equations. We show that this generally intractable class of problems is equivalent to a sequential Bayesian inference problem for an auxiliary observation process. The solution can be approximated efficiently by solving a closed set of coupled ordinary differential equations (for the loworder moments of the process) whose size scales with the number of species. We apply it to an epidemic model and a trimerization process and show good agreement with stochastic simulations.

Nonlocal Entanglement of 1D Thermal States Induced by Fermion Exchange Statistics Phys. Rev. Lett. (IF 8.462) Pub Date : 20171120
YeJe Park, Jeongmin Shim, S.S. B. Lee, and H.S. SimWhen two identical fermions exchange their positions, their wave function gains a phase factor of − 1 . We show that this distanceindependent effect can induce nonlocal entanglement in onedimensional (1D) electron systems having Majorana fermions at the ends. It occurs in the system bulk and has a nontrivial temperature dependence. In a system having a single Majorana fermion at each end, the nonlocal entanglement has a Bellstate form at zero temperature and decays as the temperature increases, vanishing suddenly at a certain finite temperature. In a system having two Majorana fermions at each end, it is in a clusterstate form and its nonlocality is more noticeable at a finite temperature. By contrast, the thermal states of corresponding 1D spins do not have nonlocal entanglement.
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