Despite silicon being of great technological importance, an understanding of its behavior across the phase diagram is still lacking, especially near liquid-solid coexistence. The difficulty in describing silicon near coexistence from first principles lies in discriminating between the metallic and covalent bonds present in the material. Using the strongly constrained and appropriately normed (SCAN) density functional, which can describe a wide variety of bonds with quantitative accuracy, we report a thorough investigation of liquid silicon in the vicinity of liquid-solid coexistence using ab initio molecular dynamics simulations. We observe a structural transition in the supercooled regime that is rooted in a change in the electronic structure of the material. This transition is found to occur at a higher temperature than previous predictions. We also discuss implications of the observed change in interatomic interactions for empirical models of transitions between two distinct liquids.

Systematic ab initio structure simulations have been used to explore the high-pressure behavior of nitinol (NiTi) at zero temperature. Our crystal structure prediction and first-principles calculations reveal that the known $B19$ phase is dynamically unstable, and an orthorhombic structure (Pbcm) and a face-centered-cubic $B32$ structure $\left(Fd\overline{3}m\right)$ become stable above ∼4 and 29 GPa, respectively. The predicted, highest-pressure, $B32$ phase is composed of two interpenetrating diamond structures, with a structural topology that is quite distinct from that of the other phases of NiTi. Interestingly, the $B32$ phase shows an unusual semiconducting characteristic as a result of its unique band structure and the nature of $3d$ orbitals localization, whose expected synthesis pressure is accessible to current experimental techniques.

We study the effect of superconducting fluctuations on the conductivity of metals at arbitrary temperatures $T$ and impurity scattering rates ${\tau }^{-1}$. Using the standard diagrammatic technique but in the Keldysh representation, we derive the general expression for the fluctuation correction to the dc conductivity applicable for any space dimensionality and analyze it in the case of the film geometry. We observe that the usual classification in terms of the Aslamazov-Larkin, Maki-Thompson, and density-of-states diagrams is to some extent artificial since these contributions produce similar terms, which partially cancel each other. In the diffusive limit, our results fully coincide with recent calculations in the Keldysh technique. In the ballistic limit near the transition, we demonstrate the absence of a divergent term ${\left(T\tau \right)}^2$ attributed previously to the density-of-states contribution. In the ballistic limit far above the transition, the temperature-dependent part of the conductivity correction is shown to grow as $T\tau /ln(T/T_c)$, where $T_c$ is the critical temperature.

Effects of the structural distortion associated with the ${\mathrm{OsO}}_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound ${\mathrm{NaOsO}}_3$ are investigated using the density functional theory (DFT) and within a three-orbital model. Comparison of the essential features of the DFT band structures with the three-orbital model for both the undistorted and distorted structures provides insight into the orbital and directional asymmetry in the electron hopping terms resulting from the structural distortion. The orbital mixing terms obtained in the transformed hopping Hamiltonian resulting from the octahedral rotations are shown to account for the fine features in the DFT band structure. Staggered magnetization and the magnetic character of states near the Fermi energy indicate weak coupling behavior.

A key issue to understand the driving force and underlying physics in the isostructural $\gamma \text{−}\alpha$ transition in Cerium is the character of the $4f$ states, whether it is localized or itinerant. Here the surface topography and electronic structure of the well-ordered Ce metal films on a W(110) substrate were investigated by using scanning tunneling microscopy, angle-resolved photoemission spectroscopy and density functional theory, and single-site dynamical mean-field theory calculations. Three nearly flat $f$ bands can be observed, and a weakly dispersive quasiparticle band near the Fermi level has been directly observed at low temperature, indicating the hybridization between $f$ electrons and conduction electrons in the low-temperature $\alpha$ phase. The hybridization strength becomes weaker upon increasing temperature, and the $f$ electrons become almost fully localized at 300 K in the high-temperature $\gamma$ phase. The observed localized-to-itinerant transition of the $f$ electrons with decreasing temperature gives direct experimental proof for the changes of the $4f$ character in the isostructural $\gamma \text{−}\alpha$ phase transition. Our results suggest that the character of the $f$ electrons plays a crucial role during the $\gamma \text{−}\alpha$ phase transition.

 We propose a scheme to realize the Kondo model with tunable anisotropy using alkaline-earth atoms in an optical lattice. The new feature of our setup is Floquet engineering of interactions using time-dependent Zeeman shifts, that can be realized either using state-dependent optical Stark shifts or magnetic fields. The properties of the resulting Kondo model strongly depend on the anisotropy of the ferromagnetic interactions. In particular, easy-plane couplings give rise to Kondo singlet formation even though microscopic interactions are all ferromagnetic. We discuss both equilibrium and dynamical properties of the system that can be measured with ultracold atoms, including the impurity spin susceptibility, the impurity spin relaxation rate, as well as the equilibrium and dynamical spin correlations between the impurity and the ferromagnetic bath atoms. We analyze the nonequilibrium time evolution of the system using a variational non-Gaussian approach, which allows us to explore coherent dynamics over both short and long timescales, as set by the bandwidth and the Kondo singlet formation, respectively. In the quench-type experiments, when the Kondo interaction is suddenly switched on, we find that real-time dynamics shows crossovers reminiscent of poor man's renormalization group flow used to describe equilibrium systems. For bare easy-plane ferromagnetic couplings, this allows us to follow the formation of the Kondo screening cloud as the dynamics crosses over from ferromagnetic to antiferromagnetic behavior. On the other side of the phase diagram, our scheme makes it possible to measure quantum corrections to the well-known Korringa law describing the temperature dependence of the impurity spin relaxation rate. Theoretical results discussed in our paper can be measured using currently available experimental techniques.

We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain, where all steps can be carried out analytically. More importantly, we show how the procedure can be combined with ab initio calculations to provide a better understanding of phonon heat transport in realistic atomic-scale junctions. In particular, we study the phonon eigenchannels in a gold metallic atomic-size contact and different single-molecule junctions based on molecules such as an alkane chain, a brominated benzene-diamine, where destructive phonon interference effects take place, and a ${\mathrm{C}}_{60}$ junction.

We developed the theory of electronic properties of semiconductor quantum rings with the Rashba spin-orbit interaction irradiated by an off-resonant high-frequency electromagnetic field (dressing field). Within the Floquet theory of periodically driven quantum systems, it is demonstrated that the dressing field drastically modifies all electronic characteristics of the rings, including spin-orbit coupling, effective electron mass, and optical response. In particular, the present effect paves the way to controlling the spin polarization of electrons with light in prospective ring-shaped spintronic devices.

We study out-of-time-order correlators (OTOCs) of the form $\langle \widehat{A}\left(t\right)\widehat{B}\left(0\right)\widehat{C}\left(t\right)\widehat{D}\left(0\right)\rangle$ for a quantum system weakly coupled to a dissipative environment. Such an open system may serve as a model of, e.g., a small region in a disordered interacting medium coupled to the rest of this medium considered as an environment. We demonstrate that for a system with discrete energy levels the OTOC saturates exponentially $\propto \sum a_i{e}^{-t/{\tau }_i}+\mathrm{const}$ to a constant value at $t\to \infty$, in contrast with quantum-chaotic systems which exhibit exponential growth of OTOCs. Focusing on the case of a two-level system, we calculate microscopically the decay times ${\tau }_i$ and the value of the saturation constant. Because some OTOCs are immune to dephasing processes and some are not, such correlators may decay on two sets of parametrically different time scales related to inelastic transitions between the system levels and to pure dephasing processes, respectively. In the case of a classical environment, the evolution of the OTOC can be mapped onto the evolution of the density matrix of two systems coupled to the same dissipative environment.

Optical parametric amplifiers (OPAs) play a fundamental role in the generation of quantum correlation for quantum information processing and quantum metrology. In order to increase the communication fidelity of the quantum information protocol and the measurement precision of quantum metrology, it requires a high degree of quantum correlation. In this Rapid Communication we report a feedback optical parametric amplifier that employs a four-wave mixing (FWM) process as the underlying OPA and a beam splitter as the feedback controller. We first construct a theoretical model for this feedback-based FWM process and experimentally study the effect of the feedback control on the quantum properties of the system. Specifically, we find that the quantum correlation between the output fields can be enhanced by tuning the strength of the feedback.

Heterostructures allow the realization of electronic states that are difficult to obtain in isolated uniform systems. Exemplary is the case of quasi-one-dimensional heterostructures formed by a superconductor and a semiconductor with spin-orbit coupling in which Majorana zero-energy modes can be realized. We study the effect of a single impurity on the energy spectrum of superconducting heterostructures. We find that the coupling between the superconductor and the semiconductor can strongly affect the impurity-induced states and may induce additional subgap bound states that are not present in isolated uniform superconductors. For the case of quasi-one-dimensional superconductor/semiconductor heterostructures we obtain the conditions for which the low-energy impurity-induced bound states appear.

Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

We present a theoretical model of a driven-dissipative spin-orbit coupled Bose-Einstein condensate of indirect excitons in semiconductor quantum wells (QW's). Our steady-state solution of the problem shares analogies with the Hanle effect in an optical orientation experiment. The role of the spin pump in our case is played by Bose-stimulated scattering into a linearly-polarized ground state and the depolarization occurs as a result of exchange interaction between electrons and holes. Our theory agrees with the recent experiment [A. A. High et al., Phys. Rev. Lett. 110, 246403 (2013)], where spontaneous emergence of spatial coherence and polarization textures have been observed. As a complementary test, we discuss a configuration where an external magnetic field is applied in the structure plane.

Thermoelectric phenomena resulting from an interplay between particle flows induced by electric fields and temperature inhomogeneities are extremely insightful as a tool providing substantial knowledge about the microscopic structure of a given system. By tuning, e.g., parameters of a nanoscopic system coupled via tunneling mechanisms to two contacts, one may achieve various situations where the electric current induced by an external bias voltage competes with the electric current excited by the temperature difference of the two contacts. Even more exciting physics emerges when the system's electronic degrees freedom split to form Majorana fermions which make the thermoelectric dynamics universal. Here, we propose revealing these unique universal signatures of Majorana fermions in strongly nonequilibrium quantum dots via noise of the thermoelectric transport beyond linear response. It is demonstrated that whereas mean thermoelectric quantities are only universal at large-bias voltages, the noise of the electric current excited by an external bias voltage and the temperature difference of the contacts is universal at any bias voltage. We provide truly universal, i.e., independent of the system's parameters, thermoelectric ratios between nonlinear response coefficients of the noise and mean current at large-bias voltages where experiments may easily be performed to uniquely detect these truly universal Majorana thermoelectric signatures.

Weyl semimetals possess linear dispersions through pairs of Weyl nodes in three-dimensional momentum spaces, whose hallmark arclike surface states are connected to Weyl nodes with different chirality. $\mathrm{WT}{\mathrm{e}}_2$ was recently predicted to be a new type of Weyl semimetal. Here, we study the quasiparticle interference (QPI) of its Fermi arc surface states by combined spectroscopic-imaging scanning tunneling spectroscopy and density functional theory calculations. We observed the electron scattering on two types of $\mathrm{WT}{\mathrm{e}}_2$ surfaces unambiguously. Its scattering signal can be ascribed mainly to trivial surface states. We also address the QPI feature of nontrivial surface states from theoretical calculations. The experimental QPI patterns show some features that are likely related to the nontrivial Fermi arc states, whose existence is, however, not conclusive. Our study provides an indispensable clue for studying the Weyl semimetal phase in $\mathrm{WT}{\mathrm{e}}_2$.

Molecular nanoribbons with different chemical structures can form scrolled packings possessing outstanding properties and application perspectives due to their morphology. Here, we propose a simplified two-dimensional model of the molecular chain that allows us to describe the molecular nanoribbon's scrolled packings of various structures as a spiral packaging chain. The model allows us to obtain the possible stationary states of single-layer nanoribbon scrolls of graphene, graphane, fluorographene, fluorographane (graphene hydrogenated on one side and fluorinated on the other side), graphone ${\mathrm{C}}_4\mathrm{H}$ (graphene partially hydrogenated on one side), and fluorographone ${\mathrm{C}}_4\mathrm{F}$. The obtained states and the states of the scrolls found through all-atomic models coincide with good accuracy. We show the stability of scrolled packings and calculate the dependence of energy, the number of coils, and the inner and outer radius of the scrolled packing on the nanoribbon length. It is shown that a scrolled packing is the most energetically favorable conformation for nanoribbons of graphene, graphane, fluorographene, and fluorographane at large lengths. A double-scrolled packing when the nanoribbon is symmetrically rolled into a scroll from opposite ends is more advantageous for longer length nanoribbons of graphone and fluorographone. We show the possibility of the existence of scrolled packings for nanoribbons of fluorographene and the existence of two different types of scrolls for nanoribbons of fluorographane, which correspond to the left and right Archimedean spirals of the chain model. The simplicity of the proposed model allows us to consider the dynamics of molecular nanoribbon scrolls of sufficiently large lengths and at sufficiently large time intervals.

We introduce a simple ansatz for the wave function of a many-body system based on coupled forward and backward propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in electron-phonon systems. The time evolution of the system is obtained from the Euler-Lagrange variational principle, and we show that this ansatz yields Ehrenfest mean-field theory in the limit that the forward and backward trajectories are orthogonal, and in the limit that they coalesce. We investigate accuracy and performance of this method by simulating electronic relaxation in the spin-boson model and the Holstein model. Although this method involves only pairs of semiclassical trajectories, it shows a substantial improvement over mean-field theory, capturing quantum coherence of nuclear dynamics as well as electron-nuclear correlations. This improvement is particularly evident in nonadiabatic systems, where the accuracy of this coupled trajectory method extends well beyond the perturbative electron-phonon coupling regime. This approach thus provides an attractive route forward to the ab initio description of relaxation processes, such as thermalization, in condensed phase systems.

We use an exact numerical diagonalization method to calculate the dynamical spin structure factors of three ab initio models and one ab initio guided model for a honeycomb-lattice magnet $\alpha \text{−}{\mathrm{RuCl}}_3$. We also use thermal pure quantum states to calculate the temperature dependence of the heat capacity, the nearest-neighbor spin-spin correlation function, and the static spin structure factor. From the results obtained from these four effective models, we find that, even when the magnetic order is stabilized at low temperature, the intensity at the $\mathrm{\Gamma }$ point in the dynamical spin structure factors increases with increasing nearest-neighbor spin correlation. In addition, we find that the four models fail to explain heat-capacity measurements whereas two of the four models succeed in explaining inelastic-neutron-scattering experiments. In the four models, when temperature decreases, the heat capacity shows a prominent peak at a high temperature where the nearest-neighbor spin-spin correlation function increases. However, the peak temperature in heat capacity is too low in comparison with that observed experimentally. To address these discrepancies, we propose an effective model that includes strong ferromagnetic Kitaev coupling, and we show that this model quantitatively reproduces both inelastic-neutron-scattering experiments and heat-capacity measurements. To further examine the adequacy of the proposed model, we calculate the field dependence of the polarized terahertz spectra, which reproduces the experimental results: the spin-gapped excitation survives up to an onset field where the magnetic order disappears and the response in the high-field region is almost linear. Based on these numerical results, we argue that the low-energy magnetic excitation in $\alpha \text{−}{\mathrm{RuCl}}_3$ is mainly characterized by interactions such as off-diagonal interactions and weak Heisenberg interactions between nearest-neighbor pairs, rather than by the strong Kitaev interactions.