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The mechanical properties and electronic structure of recently synthesized PtN2, proposed as a potential candidate for superhard materials, have been investigated by means of density functional theory. Although it shows a clear band gap indicating a covalent bonding nature, the calculated shear moduli and ideal strengths of both proposed PtN2 polymorphs are much lower than those of ReB2, suggesting that it should be weaker than ReB2, whose load-invariant hardness is less than 30 GPa. The anisotropic strength of the pyrite PtN2 polymorph is significantly higher than that of the fluorite polymorph due to a larger covalent contribution. The shear instability for both polymorphs occurs in a cleavagelike mode between the weakly bonded crystal planes. This behavior is different from transition-metal (TM) diborides where the TM-TM or TM-B bonds are the carriers of the shear instability. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) materials have attracted considerable interest due to their remarkable properties and potential applications for nanoelectronics, electrodes, energy storage devices, among others. However, many well-studied 2D materials lack appreciable conductivity and tunable mechanical strength, limiting their applications in flexible devices. Newly developed MXenes open up the opportunity to design novel flexible conductive electronic materials. Here, using density functional theory (DFT), we investigate systematically the effects of several functional groups on the stabilization, mechanical properties, and electronic structures of a representative MXene. It is found that oxygen possesses the largest adsorption energy as compared to other functional groups, indicating its good thermodynamic stabilization. In comparison with bare and other functionalized titanium carbides, the oxygen functionalized one exhibits the most superior ideal strength; however, the premature softening of the long-wave phonon modes might limit the intrinsic strength for Ti3C2O2. Furthermore, the introduction of functional groups can induce a strong anisotropy under tensile loading. By analyzing the deformation paths and the electronic instability under various loadings, we demonstrate that the unique strengthening by oxygen functional groups is attributed to a significant charge transfer from inner bonds to outer surface ones after functionalization. Our results shed a novel view into exploring a variety of MXenes for their potential applications in flexible electronic and energy storage devices. [ABSTRACT FROM AUTHOR]

The mechanical properties and electronic structure of polymorphic tungsten carbides with different stacking sequences have been investigated by means of density functional theory. The stacking sequence strongly influences the stability and mechanical strength of these polymorphs. Using the plastic parameters based on resistance to slip, we found that the newly identified metastable hP4[194] structure (expressed by the Pearson symbol and a space group number) possesses the highest plastic resistance despite its lower elastic moduli as compared to the thermodynamically stable hP2[187]. The cF8[225] structure is thermodynamically and dynamically unstable at 0 K, but it shows anharmonic stabilization at finite temperature, in agreement with the experimental data. Our results provide a way to increase material strength and hardness by varying the crystal lattice stacking sequence. [ABSTRACT FROM AUTHOR]

A consistent theoretical model that can be applied in a wide range of densities and temperatures is necessary for understanding the variation of a material's properties during compression and heating. Taking argon as an example, we show that the combination of self-consistent fluid variational theory and linear response theory is a promising route for studying warm dense matter. Following this route, the compositions, equations of state, and transport properties of argon plasma are calculated in a wide range of densities (0.001-20g/cm³) and temperatures (5-100kK). The obtained equations of state and electrical conductivities are found in good agreement with available experimental data. The plasma phase transition of argon is observed at temperatures below 30kK and density about 2-6g/cm³. The minimum density for the metallization of argon is found to be about 5.8g/cm³, occurring at 30-40kK. The effects of many-particle correlations and dynamic screening on the electrical conductivity are also discussed through the effective potentials. [ABSTRACT FROM AUTHOR]

Neutron scattering experiments were performed to investigate magnetic order and magnetic excitations in ternary iron chalcogenide K2Fe4Se5. The formation of a superlattice structure below 580 K together with the decoupling between the Fe-vacancy order-disorder transition and the antiferromagnetic order transition appears to be a common feature in the A2Fe4Se5 family. The study of spin dynamics of K2Fe4Se5 reveals two distinct energy gaps at the magnetic Brillouin zone center, which indicates the presence of magnetic anisotropy and the decrease of local symmetry due to electronic and orbital anisotropy. The low-energy spin wave excitations of K2Fe4Se5 can be properly described by linear spin wave theory within a Heisenberg model. Compared to iron pnictides, K2Fe4Se5 exhibits a more two-dimensional magnetism as characterized by large differences not only between out-of-plane and in-plane spin wave velocities, but also between out-of-plane and in-plane exchange interactions. [ABSTRACT FROM AUTHOR]

Taking pure Mg, Mg-Al, and Mg-Zn as prototypes, the effects of strain on the stacking fault energies (SFEs), dislocation core structure, and Peierls stress were systematically investigated by means of density functional theory and the semidiscrete variational Peierls-Nabarro model. Our results suggest that volumetric strain may significantly influence the values of SFEs of both pure Mg and its alloys, which will eventually modify the dislocation core structure, Peierls stress, and preferred slip system, in agreement with recent experimental results. The so-called "strain factor" that was previously proposed for the solute strengthening could be justified as a major contribution to the strain effect on SFEs. Based on multivariate regression analysis, we proposed universal exponential relationships between the dislocation core structure, the Peierls stress, and the stable or unstable SFEs. Electronic structure calculations suggest that the variations of these critical parameters controlling strength and ductility under strain can be attributed to the strain-induced electronic polarization and redistribution of valence charge density at hollow sites. These findings provide a fundamental basis for tuning the strain effect to design novel Mg alloys with both high strength and ductility. [ABSTRACT FROM AUTHOR]

The magnetic ground state of the Eu2+ moments in a series of Eu(Fe1−xCox)2As2 single crystals grown from the Sn flux has been investigated in detail by neutron diffraction measurements. Combined with the results from the macroscopic properties (resistivity, magnetic susceptibility and specific heat) measurements, a phase diagram describing how the Eu magnetic order evolves with Co doping in Eu(Fe1−xCox)2As2 is established. The ground-state magnetic structure of the Eu2+ spins is found to develop from the A-type antiferromagnetic (AFM) order in the parent compound, via the A-type canted AFM structure with some net ferromagnetic (FM) moment component along the crystallographic c direction at intermediate Co doping levels, finally to the pure FM order at relatively high Co doping levels. The ordering temperature of Eu declines linearly at first, reaches the minimum value of 16.5(2) K around x=0.100(4), and then reverses upwards with further Co doping. The doping-induced modification of the indirect Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between the Eu2+ moments, which is mediated by the conduction d electrons on the (Fe,Co)As layers, as well as the change of the strength of the direct interaction between the Eu2+ and Fe2+ moments, might be responsible for the change of the magnetic ground state and the ordering temperature of the Eu sublattice. In addition, for Eu(Fe1−xCox)2As2 single crystals with 0.10≤x≤0.18, strong ferromagnetism from the Eu sublattice is well developed in the superconducting state, where a spontaneous vortex state is expected to account for the compromise between the two competing phenomena. [ABSTRACT FROM AUTHOR]

High-resolution inelastic neutron scattering reveals that the elementary magnetic excitations in multiferroic MnWO4 consist of low-energy dispersive electromagnons in addition to the well-known spin-wave excitations. The latter can well be modeled by a Heisenberg Hamiltonian with magnetic exchange coupling extending to the 12th nearest neighbor. They exhibit a spin-wave gap of 0.61(1) meV. Two electromagnon branches appear at lower energies of 0.07(1) and 0.45(1) meV at the zone center. They reflect the dynamic magnetoelectric coupling and persist in both the collinear magnetic and paraelectric AF1 phase and the spin spiral ferroelectric AF2 phase. These excitations are associated with the Dzyaloshinskii-Moriya exchange interaction, which is significant due to the rather large spin-orbit coupling. [ABSTRACT FROM AUTHOR]

Twisted moiré materials, a new class of layered structures with different twist angles for neighboring layers, are attracting great attention because of the rich intriguing physical phenomena associated with them. Of particular interest are the topological network modes, first proposed in the small angle twisted bilayer graphene under interlayer bias. Here we report the observations of such topological network modes in twisted moiré phononic crystals without requiring the external bias fields. Acoustic topological network modes that can be constructed in a wide range of twist angles are both observed in the domain walls with and without reconstructions, which serve as the analogy of the lattice relaxations in electronic moiré materials. Topological robustness of the topological network modes is observed by introducing valley-preserved defects to the network channel. Furthermore, the network can be reconfigured into two-dimensional patterns with any desired connectivity, offering a unique prototype platform for acoustic applications.

The competition between on-site electronic correlation and local crystal field stands out as a captivating topic in research. However, its physical ramifications often get overshadowed by influences of strong periodic potential and orbital hybridization. The present study reveals this competition may become more pronounced or even dominant in two-dimensional systems, driven by the combined effects of dimensional confinement and orbital anisotropy. This leads to electronic orbital reconstruction in certain perovskite superlattices or thin films. To explore the emerging physics, we investigate the interfacial orbital disorder-order transition with an effective Hamiltonian and how to modulate this transition through strains.

For the first time, the origin of large electrostrain in pseudocubic BiFeO_{3}-based ceramics is verified with direct structural evidence backed by appropriate simulations. We employ advanced structural and microstructural characterizations of BiFeO_{3}-based ceramics that exhibit large electrostrain (>0.4%) to reveal the existence of multiple, nanoscale local symmetries, dominantly tetragonal or orthorhombic, which have a common, averaged direction of polarization over larger, meso- or microscale regions. Phase-field simulations confirm the existence of local nanoscale symmetries, thereby providing a new vision for designing high-performance lead-free ceramics for high-strain actuators.

The KamLAND-Zen experiment has provided stringent constraints on the neutrinoless double-beta (0νββ) decay half-life in ^{136}Xe using a xenon-loaded liquid scintillator. We report an improved search using an upgraded detector with almost double the amount of xenon and an ultralow radioactivity container, corresponding to an exposure of 970 kg yr of ^{136}Xe. These new data provide valuable insight into backgrounds, especially from cosmic muon spallation of xenon, and have required the use of novel background rejection techniques. We obtain a lower limit for the 0νββ decay half-life of T_{1/2}^{0ν}>2.3×10^{26}  yr at 90% C.L., corresponding to upper limits on the effective Majorana neutrino mass of 36-156 meV using commonly adopted nuclear matrix element calculations.

A variety of theoretical models have been proposed to calculate the stopping power of charged particles in matter, which is a fundamental issue in many fields. However, the approximation adopted in these theories will be challenged under warm dense matter conditions. Molecular dynamics (MD) simulation is a good way to validate the effectiveness of these models. We investigate the stopping power of warm dense hydrogen for electrons with projectile energies ranging from 400-10000 eV by means of an electron force field (eFF) method, which can effectively avoid the Coulomb catastrophe in conventional MD calculations. It is found that the stopping power of warm dense hydrogen decreases with increasing temperature of the sample at those high projectile velocities. This phenomenon could be explained by the effect of electronic structure dominated by bound electrons, which is further explicated by a modified random phase approximation (RPA) model based on local density approximation proper to inhomogeneous media. Most of the models extensively accepted by the plasma community, e.g., Landau-Spitzer model, Brown-Preston-Singleton model and RPA model, cannot well address the effect caused by bound electrons so that their predictions of stopping power contradict our result. Therefore, the eFF simulations of this paper reveals the important role played by the bound electrons on stopping power in warm dense plasmas.

The d-band center and charge states are often used to analyze the catalytic activity of noble or transition metal surfaces and clusters, but their applicability for single-atom catalysts (SACs) is unsure. This work suggests that the spatial structure and orientation of frontier orbitals which are closest to the Fermi level of SACs play a vital role. Taking adsorption of several molecules and CO oxidization on C_{3}N-supported single-atom Au as examples, we demonstrate that adsorption and catalytic activities are well correlated with the characteristics of frontier orbitals. This work provides an effective guidance for understanding the performance of single-atom catalysts.

We study phase transitions of the Potts model on the centered-triangular lattice with two types of couplings, namely, K between neighboring triangular sites, and J between the centered and the triangular sites. Results are obtained by means of a finite-size analysis based on numerical transfer-matrix calculations and Monte Carlo simulations. Our investigation covers the whole (K,J) phase diagram, but we find that most of the interesting physics applies to the antiferromagnetic case K<0, where the model is geometrically frustrated. In particular, we find that there are, for all finite J, two transitions when K is varied. Their critical properties are explored. In the limits J→±∞ we find algebraic phases with infinite-order transitions to the ferromagnetic phase.

Recent observations of two nodeless gaps in superconducting CeCu&#95;{2}Si&#95;{2} have raised intensive debates on its exact gap symmetry, while a satisfactory theoretical basis is still lacking. Here we propose a phenomenological approach to calculate the superconducting gap functions, taking into consideration both the realistic Fermi surface topology and the intra- and interband quantum critical scatterings. Our calculations yield a nodeless s^{±}-wave solution in the presence of strong interband pairing interaction, in good agreement with experiments. This provides a possible basis for understanding the superconducting gap symmetry of CeCu&#95;{2}Si&#95;{2} at ambient pressure and indicates the potential importance of multiple Fermi surfaces and interband pairing interaction in understanding heavy fermion superconductivity.

Through the perturbation formula of time-dependent density functional theory broadly employed in the calculation of solids, we provide a first-principles calculation of x-ray Thomson scattering spectrum of isochorically heated aluminum foil, as considered in the experiments of Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.115001], where ions were constrained near their lattice positions. From the calculated spectra, we find that the electronic temperature cannot exceed 2 eV, much smaller than the previous estimation of 6 eV via the detailed balance relation. Our results may well be an indication of unique electronic properties of warm dense matter, which can be further illustrated by future experiments. The lower electronic temperature predicted partially relieves the concern on the heating of x-ray free electron laser to the sample when used in structure measurement.

The Majorana Collaboration is operating an array of high purity Ge detectors to search for neutrinoless double-β decay in ^{76}Ge. The Majorana Demonstrator comprises 44.1 kg of Ge detectors (29.7 kg enriched in ^{76}Ge) split between two modules contained in a low background shield at the Sanford Underground Research Facility in Lead, South Dakota. Here we present results from data taken during construction, commissioning, and the start of full operations. We achieve unprecedented energy resolution of 2.5 keV FWHM at Q&#95;{ββ} and a very low background with no observed candidate events in 9.95 kg yr of enriched Ge exposure, resulting in a lower limit on the half-life of 1.9×10^{25}  yr (90% C.L.). This result constrains the effective Majorana neutrino mass to below 240-520 meV, depending on the matrix elements used. In our experimental configuration with the lowest background, the background is 4.0&#95;{-2.5}^{+3.1}  counts/(FWHM t yr).

The quantum null energy condition (QNEC) is a conjectured relation between a null version of quantum field theory energy and derivatives of quantum field theory von Neumann entropy. In some cases, divergences cancel between these two terms and the QNEC is intrinsically finite. We study the more general case here where they do not and argue that a QNEC can still hold for bare (unrenormalized) quantities. While the original QNEC applied only to locally stationary null congruences in backgrounds that solve semiclassical theories of quantum gravity, at least in the formal perturbation theory at a small Planck length, the quantum focusing conjecture can be viewed as the special case of our bare QNEC for which the metric is on shell.

The nuclear plus interference scattering (NIS) effect on the stopping power of hot dense beryllium (Be) plasma for multi-MeV protons is theoretically investigated by using the generalized Brown-Preston-Singleton (BPS) model, in which a NIS term is taken into account. The analytical formula of the NIS term is detailedly derived. By using this formula, the density and temperature dependence of the NIS effect is numerically studied, and the results show that the NIS effect becomes more and more important with increasing the plasma temperature or density. Different from the cases of protons traveling through the deuterium-tritium plasmas, for a Be plasma, a prominent oscillation valley structure is observed in the NIS term when the proton's energy is close to E&#95;{p}=7MeV. Furthermore, the penetration distance is remarkably reduced when the NIS term is considered.

We investigate the O(n) nonintersecting loop model on the square lattice under the constraint that the loops consist of 90-deg bends only. The model is governed by the loop weight n, a weight x for each vertex of the lattice visited once by a loop, and a weight z for each vertex visited twice by a loop. We explore the (x,z) phase diagram for some values of n. For 01, the O(n)-like transition line appears to be absent. Thus, for z=0, the (n,x) phase diagram displays a line of phase transitions for n≤1. The line ends at n=1 in an infinite-order transition. We determine the conformal anomaly and the critical exponents along this line. These results agree accurately with a recent proposal for the universal classification of this type of model, at least in most of the range -1≤n≤1. We also determine the exponent describing crossover to the generic O(n) universality class, by introducing topological defects associated with the introduction of "straight" vertices violating the 90-deg-bend rule. These results are obtained by means of transfer-matrix calculations and finite-size scaling.

How the nonstationarity in the atmosphere turbulent vertical velocity series affects its organization degree of multiscale structures is quantified by permutation entropy (PE) and complexity-entropy causality plane (CECP), and marked PE and CECP differences are detected between the nonstationary and stationary series. We find that the value of PE is lower in the nonstationary vertical velocity series than the stationary counterparts. Both types of series locate near the region of the higher complexity value in the CECP as chaotic systems, but the PE is smaller and the complexity degree is larger in the nonstationary series than the stationary with smaller time delays. Due to the close relationship between PE and the multiscale Shannon entropy, we show that the PE and CECP can be also taken as an indicator to quantify the different organization degrees of the multiscale structures existing between the stationary and nonstationary surface vertical velocity records.

We explore the phase diagram of the O(n) loop model on the square lattice in the (x,n) plane, where x is the weight of a lattice edge covered by a loop. These results are based on transfer-matrix calculations and finite-size scaling. We express the correlation length associated with the staggered loop density in the transfer-matrix eigenvalues. The finite-size data for this correlation length, combined with the scaling formula, reveal the location of critical lines in the diagram. For n>>2 we find Ising-like phase transitions associated with the onset of a checkerboardlike ordering of the elementary loops, i.e., the smallest possible loops, with the size of an elementary face, which cover precisely one-half of the faces of the square lattice at the maximum loop density. In this respect, the ordered state resembles that of the hard-square lattice gas with nearest-neighbor exclusion, and the finiteness of n represents a softening of its particle-particle potentials. We also determine critical points in the range -2≤n≤2. It is found that the topology of the phase diagram depends on the set of allowed vertices of the loop model. Depending on the choice of this set, the n>2 transition may continue into the dense phase of the n≤2 loop model, or continue as a line of n≤2 O(n) multicritical points.

In this Letter, we report the first experimental realization and investigation of a spin-orbit coupled Fermi gas. Both spin dephasing in spin dynamics and momentum distribution asymmetry of the equilibrium state are observed as hallmarks of spin-orbit coupling in a Fermi gas. The single particle dispersion is mapped out by using momentum-resolved radio-frequency spectroscopy. From momentum distribution and momentum-resolved radio-frequency spectroscopy, we observe the change of fermion population in different helicity branches consistent with a finite temperature calculation, which indicates that a Lifshitz transition of the Fermi surface topology change can be found by further cooling the system.

We derive the critical line of the O(n) loop model on the martini lattice as a function of the loop weight n basing on the critical points on the honeycomb lattice conjectured by Nienhuis [Phys. Rev. Lett. 49, 1062 (1982)]. In the limit n→0 we prove the connective constant μ=1.7505645579⋯ of self-avoiding walks on the martini lattice. A finite-size scaling analysis based on transfer matrix calculations is also performed. The numerical results coincide with the theoretical predictions with a very high accuracy. Using similar numerical methods, we also study the O(n) loop model on the 3-12 lattice. We obtain similarly precise agreement with the critical points given by Batchelor [J. Stat. Phys. 92, 1203 (1998)].

The Daya Bay Reactor Neutrino Experiment has measured a nonzero value for the neutrino mixing angle θ(13) with a significance of 5.2 standard deviations. Antineutrinos from six 2.9 GWth reactors were detected in six antineutrino detectors deployed in two near (flux-weighted baseline 470 m and 576 m) and one far (1648 m) underground experimental halls. With a 43,000 ton-GWth-day live-time exposure in 55 days, 10,416 (80,376) electron-antineutrino candidates were detected at the far hall (near halls). The ratio of the observed to expected number of antineutrinos at the far hall is R=0.940±0.011(stat.)±0.004(syst.). A rate-only analysis finds sin(2)2θ(13)=0.092±0.016(stat.)±0.005(syst.) in a three-neutrino framework.

We demonstrate collective atomic recoil motion with a dilute, ultracold, degenerate fermion gas in a single spin state. By utilizing an adiabatically decompressed magnetic trap with an aspect ratio different from that of the initial trap, a momentum-squeezed fermion cloud is achieved. With a single pump pulse of the proper polarization, we observe, for the first time, multiple wave-mixing processes that result in distinct collective atomic recoil motion modes in a degenerate fermion cloud. Contrary to the case with Bose condensates, no pump-laser detuning asymmetry is present., (© 2011 American Physical Society)

In the preceding paper, one of us (F. Y. Wu) considered the Potts model and bond and site percolation on two general classes of two-dimensional lattices, the triangular-type and kagome-type lattices, and obtained closed-form expressions for the critical frontier with applications to various lattice models. For the triangular-type lattices Wu's result is exact, and for the kagome-type lattices Wu's expression is under a homogeneity assumption. The purpose of the present paper is twofold: First, an essential step in Wu's analysis is the derivation of lattice-dependent constants A,B,C for various lattice models, a process which can be tedious. We present here a derivation of these constants for subnet networks using a computer algorithm. Second, by means of a finite-size scaling analysis based on numerical transfer matrix calculations, we deduce critical properties and critical thresholds of various models and assess the accuracy of the homogeneity assumption. Specifically, we analyze the q -state Potts model and the bond percolation on the 3-12 and kagome-type subnet lattices (n×n):(n×n) , n≤4 , for which the exact solution is not known. Our numerical determination of critical properties such as conformal anomaly and magnetic correlation length verifies that the universality principle holds. To calibrate the accuracy of the finite-size procedure, we apply the same numerical analysis to models for which the exact critical frontiers are known. The comparison of numerical and exact results shows that our numerical values are correct within errors of our finite-size analysis, which correspond to 7 or 8 significant digits. This in turn infers that the homogeneity assumption determines critical frontiers with an accuracy of 5 decimal places or higher. Finally, we also obtained the exact percolation thresholds for site percolation on kagome-type subnet lattices (1×1):(n×n) for 1≤n≤6 .

We explore a novel mechanism for slowing down THz waves based on metallic grating structures with graded depths, whose dispersion curves and cutoff frequencies are different at different locations. Since the group velocity of spoof surface plasmons at the cutoff frequency is extremely low, THz waves are actually stopped at different positions for different frequencies. The separation between stopped waves can be tuned by changing the grade of the grating depths. This structure offers the advantage of reducing the speed of the light over an ultrawide spectral band, and the ability to operate at various temperatures, but demands a stringent requirement for the temperature stability.

An intrinsic plastic Cu(45)Zr(46)Al(7)Ti(2) bulk metallic glass (BMG) with high strength and superior compressive plastic strain of up to 32.5% was successfully fabricated by copper mold casting. The superior compressive plastic strain was attributed to a large amount of randomly distributed free volume induced by Ti minor alloying, which results in extensive shear band formation, branching, interaction and self-healing of minor cracks. The mechanism of plasticity presented here suggests that the creation of a large amount of free volume in BMGs by minor alloying or other methods might be a promising new way to enhance the plasticity of BMGs.