The lattice thermal conductivity (${\kappa }_{\omega }$) is a key property for many potential applications of compounds. Discovery of materials with very low or high ${\kappa }_{\omega }$ remains an experimental challenge due to high costs and time-consuming synthesis procedures. High-throughput computational prescreening is a valuable approach for significantly reducing the set of candidate compounds. In this article, we introduce efficient methods for reliably estimating the bulk ${\kappa }_{\omega }$ for a large number of compounds. The algorithms are based on a combination of machine-learning algorithms, physical insights, and automatic ab initio calculations. We scanned approximately 79,000 half-Heusler entries in the AFLOWLIB.org database. Among the 450 mechanically stable ordered semiconductors identified, we find that ${\kappa }_{\omega }$ spans more than 2 orders of magnitude—a much larger range than that previously thought. ${\kappa }_{\omega }$ is lowest for compounds whose elements in equivalent positions have large atomic radii. We then perform a thorough screening of thermodynamical stability that allows us to reduce the list to 75 systems. We then provide a quantitative estimate of ${\kappa }_{\omega }$ for this selected range of systems. Three semiconductors having ${\kappa }_{\omega }<5{\mathrm{Wm}}^{-1}{\mathrm{K}}^{-1}$ are proposed for further experimental study.

We study the temperature dependence of the Gibbs energy of vacancy formation in Al and Cu from $T=0\mathrm{K}$ up to the melting temperature, fully taking into account anharmonic contributions. Our results show that the formation entropy of vacancies is not constant as often assumed but increases almost linearly with temperature. The resulting highly nonlinear temperature dependence in the Gibbs formation energy naturally explains the differences between positron annihilation spectroscopy and differential dilatometry data and shows that nonlinear thermal corrections are crucial to extrapolate high-temperature experimental data to $T=0\mathrm{K}$. Employing these corrections—rather than the linear Arrhenius extrapolation that is commonly assumed in analyzing experimental data—revised formation enthalpies are obtained that differ up to 20% from the previously accepted ones. Using the revised experimental formation enthalpies, we show that a large part of the discrepancies between DFT-GGA and unrevised experimental vacancy formation energies disappears. The substantial shift between previously accepted and the newly revised $T=0\mathrm{K}$ formation enthalpies also has severe consequences in benchmarking ab initio methods against experiments, e.g., in deriving corrections that go beyond commonly used LDA and GGA exchange-correlation functionals such as the AM05 functional.

We report both subdiffraction-limited quantum metrology and quantum-enhanced spatial resolution for the first time in a biological context. Nanoparticles are tracked with quantum-correlated light as they diffuse through an extended region of a living cell in a quantum-enhanced photonic-force microscope. This allows spatial structure within the cell to be mapped at length scales down to 10 nm. Control experiments in water show a 14% resolution enhancement compared to experiments with coherent light. Our results confirm the long-standing prediction that quantum-correlated light can enhance spatial resolution at the nanoscale and in biology. Combined with state-of-the-art quantum light sources, this technique provides a path towards an order of magnitude improvement in resolution over similar classical imaging techniques.

The locking effect is a phenomenon that is unique to quantum information theory and represents one of the strongest separations between the classical and quantum theories of information. The Fawzi-Hayden-Sen locking protocol harnesses this effect in a cryptographic context, whereby one party can encode $n$ bits into $n$ qubits while using only a constant-size secret key. The encoded message is then secure against any measurement that an eavesdropper could perform in an attempt to recover the message, but the protocol does not necessarily meet the composability requirements needed in quantum key distribution applications. In any case, the locking effect represents an extreme violation of Shannon’s classical theorem, which states that information-theoretic security holds in the classical case if and only if the secret key is the same size as the message. Given this intriguing phenomenon, it is of practical interest to study the effect in the presence of noise, which can occur in the systems of both the legitimate receiver and the eavesdropper. This paper formally defines the locking capacity of a quantum channel as the maximum amount of locked information that can be reliably transmitted to a legitimate receiver by exploiting many independent uses of a quantum channel and an amount of secret key sublinear in the number of channel uses. We provide general operational bounds on the locking capacity in terms of other well-known capacities from quantum Shannon theory. We also study the important case of bosonic channels, finding limitations on these channels’ locking capacity when coherent-state encodings are employed and particular locking protocols for these channels that might be physically implementable.

Optomechanical systems can exhibit self-sustained limit cycles where the quantum state of the mechanical resonator possesses nonclassical characteristics such as a strongly negative Wigner density, as was shown recently in a numerical study by Qian et al. [Phys. Rev. Lett. 109, 253601 (2012)]. Here, we derive a Fokker-Planck equation describing mechanical limit cycles in the quantum regime that correctly reproduces the numerically observed nonclassical features. The derivation starts from the standard optomechanical master equation and is based on techniques borrowed from the laser theory due to Haake and Lewenstein. We compare our analytical model with numerical solutions of the master equation based on Monte Carlo simulations and find very good agreement over a wide and so far unexplored regime of system parameters. As one main conclusion, we predict negative Wigner functions to be observable even for surprisingly classical parameters, i.e., outside the single-photon strong-coupling regime, for strong cavity drive and rather large limit-cycle amplitudes. The approach taken here provides a natural starting point for further studies of quantum effects in optomechanics.

We measure the conductance of a quantum point contact while the biased tip of a scanning probe microscope induces a depleted region in the electron gas underneath. At a finite magnetic field, we find plateaus in the real-space maps of the conductance as a function of tip position at integer ($\nu =1$, 2, 3, 4, 6, 8) and fractional ($\nu =1/3$, $2/3$, $5/3$, $4/5$) values of transmission. They resemble theoretically predicted compressible and incompressible stripes of quantum Hall edge states. The scanning tip allows us to shift the constriction limiting the conductance in real space over distances of many microns. The resulting stripes of integer and fractional filling factors are rugged on scales of a few hundred nanometers, i.e., on a scale much smaller than the zero-field elastic mean free path of the electrons. Our experiments demonstrate that microscopic inhomogeneities are relevant even in high-quality samples and lead to locally strongly fluctuating widths of incompressible regions even down to their complete suppression for certain tip positions. The macroscopic quantization of the Hall resistance measured experimentally in a nonlocal contact configuration survives in the presence of these inhomogeneities, and the relevant local energy scale for the $\nu =2$ state turns out to be independent of tip position.

Almost 30 years ago, Durnin discovered that an optical beam with a transverse intensity profile in the form of a Bessel function of the first order is immune to the effects of diffraction. Unlike most laser beams, which spread upon propagation, the transverse distribution of these Bessel beams remains constant. Electrons also obey a wave equation (the Schrödinger equation), and therefore Bessel beams also exist for electron waves. We generate an electron Bessel beam by diffracting electrons from a nanoscale phase hologram. The hologram imposes a conical phase structure on the electron wave-packet spectrum, thus transforming it into a conical superposition of infinite plane waves, that is, a Bessel beam. We verify experimentally that these beams can propagate for 0.6 m without measurable spreading and can also reconstruct their intensity distributions after being partially obstructed by an obstacle. Finally, we show by numerical calculations that the performance of an electron microscope can be increased dramatically through use of these beams.

Inspired by the creation of a fast exchange-only qubit [Medford et al., Phys. Rev. Lett. 111, 050501 (2013)], we develop a theory describing the nonlinear dynamics of two such qubits that are capacitively coupled, when one of them is driven resonantly at a frequency equal to its level splitting. We include conditions of strong driving, where the Rabi frequency is a significant fraction of the level splitting, and we consider situations where the splitting for the second qubit may be the same as or different than the first. We demonstrate that coupling between qubits can be detected by reading the response of the second qubit, even when the coupling between them is only of about 1% of their level splittings, and we calculate entanglement between qubits. Patterns of nonlinear dynamics of coupled qubits and their entanglement are strongly dependent on the geometry of the system, and the specific mechanism of interqubit coupling deeply influences dynamics of both qubits. In particular, we describe the development of irregular dynamics in a two-qubit system, explore approaches for inhibiting it, and demonstrate the existence of an optimal range of coupling strength maintaining stability during the operational time.

The future progress of semi-device-independent quantum information science depends crucially on our ability to bound the strength of the nonlocal correlations achievable with finite-dimensional quantum resources. In this work, we characterize quantum nonlocality under local dimension constraints via a complete hierarchy of semidefinite programming relaxations. In the bipartite case, we find that the first level of the hierarchy returns nontrivial bounds in all cases considered, allowing us to study nonlocality scenarios with four measurement settings on one side and twelve on the other in a normal desktop. In the tripartite case, we apply the hierarchy to derive a Bell-type inequality that can only be violated when each of the three parties has local dimension greater than 2, hence certifying three-dimensional tripartite entanglement in a device-independent way. Finally, we show how the new method can be trivially modified to detect nonseparable measurements in two-qubit scenarios.

We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic tight-binding calculations, we show that both the atomic lattice and the overall geometry influence the band structure, revealing materials with unusual electronic properties. In rocksalt Pb chalcogenides, the expected Dirac-type features are clouded by a complex band structure. However, in the case of zinc-blende Cd-chalcogenide semiconductors, the honeycomb nanogeometry leads to rich band structures, including, in the conduction band, Dirac cones at two distinct energies and nontrivial flat bands and, in the valence band, topological edge states. These edge states are present in several electronic gaps opened in the valence band by the spin-orbit coupling and the quantum confinement in the honeycomb geometry. The lowest Dirac conduction band has $S$-orbital character and is equivalent to the $\pi \text{−}{\pi }^{\star }$ band of graphene but with renormalized couplings. The conduction bands higher in energy have no counterpart in graphene; they combine a Dirac cone and flat bands because of their $P$-orbital character. We show that the width of the Dirac bands varies between tens and hundreds of meV. These systems emerge as remarkable platforms for studying complex electronic phases starting from conventional semiconductors. Recent advancements in colloidal chemistry indicate that these materials can be synthesized from semiconductor nanocrystals.

Large communities of biological oscillators show a prevalent tendency to self-organize in time. This cooperative phenomenon inspired Winfree to formulate a mathematical model that originated the theory of macroscopic synchronization. Despite its fundamental importance, a complete mathematical analysis of the model proposed by Winfree—consisting of a large population of all-to-all pulse-coupled oscillators—is still missing. Here, we show that the dynamics of the Winfree model evolves into the so-called Ott-Antonsen manifold. This important property allows for an exact description of this high-dimensional system in terms of a few macroscopic variables, and also allows for the full investigation of its dynamics. We find that brief pulses are capable of synchronizing heterogeneous ensembles that fail to synchronize with broad pulses, especially for certain phase-response curves. Finally, to further illustrate the potential of our results, we investigate the possibility of “chimera” states in populations of identical pulse-coupled oscillators. Chimeras are self-organized states in which the symmetry of a population is broken into a synchronous and an asynchronous part. Here, we derive three ordinary differential equations describing two coupled populations and uncover a variety of chimera states, including a new class with chaotic dynamics.

We propose a bare-bones stochastic model that takes into account both the geographical distribution of people within a country and their complex network of connections. The model, which is designed to give rise to a scale-free network of social connections and to visually resemble the geographical spread seen in satellite pictures of the Earth at night, gives rise to a power-law distribution for the ranking of cities by population size (but for the largest cities) and reflects the notion that highly connected individuals tend to live in highly populated areas. It also yields some interesting insights regarding Gibrat’s law for the rates of city growth (by population size), in partial support of the findings in a recent analysis of real data [Rozenfeld et al., Proc. Natl. Acad. Sci. U.S.A. 105, 18702 (2008).]. The model produces a nontrivial relation between city population and city population density and a superlinear relationship between social connectivity and city population, both of which seem quite in line with real data.

The Coulomb phase, with its dipolar correlations and pinch-point–scattering patterns, is central to discussions of geometrically frustrated systems, from water ice to binary and mixed-valence alloys, as well as numerous examples of frustrated magnets. The emergent Coulomb phase of lattice-based systems has been associated with divergence-free fields and the absence of long-range order. Here, we go beyond this paradigm, demonstrating that a Coulomb phase can emerge naturally as a persistent fluctuating background in an otherwise ordered system. To explain this behavior, we introduce the concept of the fragmentation of the field of magnetic moments into two parts, one giving rise to a magnetic monopole crystal, the other a magnetic fluid with all the characteristics of an emergent Coulomb phase. Our theory is backed up by numerical simulations, and we discuss its importance with regard to the interpretation of a number of experimental results.

We define topological invariants in terms of the ground-state wave functions on a torus. This approach leads to precisely defined formulas for the Hall conductance in four dimensions and the topological magnetoelectric $\theta$ term in three dimensions, and their generalizations in higher dimensions. They are valid in the presence of arbitrary many-body interactions and disorder. These topological invariants systematically generalize the two-dimensional Niu-Thouless-Wu formula and will be useful in numerical calculations of disordered topological insulators and strongly correlated topological insulators, especially fractional topological insulators.

Circular dichroism is widely used for characterizing organic and biological materials, but measurements at a single-molecule level are challenging because differences in absorption for opposite helicities are small. Here, we show that extrinsic chirality can induce giant circular dichroism in individual carbon nanotubes, with the degree of polarization reaching 65%. The signal has a large dependence on the incidence angle, consistent with extrinsic-chirality-induced effects in which symmetry is broken by the optical wave vector. We propose that the field-induced charge distribution on the substrate results in an efficient polarization conversion, giving rise to the giant dichroism. Our results highlight the possibility of polarization manipulation at the nanoscale for applications in integrated photonics and novel metamaterial designs.

Low-intensity ultrasonic waves can remotely and nondestructively excite central nervous system (CNS) neurons. While diverse applications for this effect are already emerging, the biophysical transduction mechanism underlying this excitation remains unclear. Recently, we suggested that ultrasound-induced intramembrane cavitation within the bilayer membrane could underlie the biomechanics of a range of observed acoustic bioeffects. In this paper, we show that, in CNS neurons, ultrasound-induced cavitation of these nanometric bilayer sonophores can induce a complex mechanoelectrical interplay leading to excitation, primarily through the effect of currents induced by membrane capacitance changes. Our model explains the basic features of CNS acoustostimulation and predicts how the experimentally observed efficacy of mouse motor cortical ultrasonic stimulation depends on stimulation parameters. These results support the hypothesis that neuronal intramembrane piezoelectricity underlies ultrasound-induced neurostimulation, and suggest that other interactions between the nervous system and pressure waves or perturbations could be explained by this new mode of biological piezoelectric transduction.

Chirality occupies a central role in fields ranging from biological self-assembly to the design of optical metamaterials. The definition of chirality, as given by Lord Kelvin, associates chirality with the lack of mirror symmetry: the inability to superpose an object on its mirror image. While this definition has guided the classification of chiral objects for over a century, the quantification of handed phenomena based on this definition has proven elusive, if not impossible, as manifest in the paradox of chiral connectedness. In this work, we put forward a quantification scheme in which the handedness of an object depends on the direction in which it is viewed. While consistent with familiar chiral notions, such as the right-hand rule, this framework allows objects to be simultaneously right and left handed. We demonstrate this orientation dependence in three different systems—a biomimetic elastic bilayer, a chiral propeller, and optical metamaterial—and find quantitative agreement with chirality pseudotensors whose form we explicitly compute. The use of this approach resolves the existing paradoxes and naturally enables the design of handed metamaterials from symmetry principles.

Quantum spin Hall (QSH) insulators, a new class of quantum matter, can support topologically protected helical edge modes inside a bulk insulating gap, which can lead to dissipationless transport. A major obstacle to reaching a wide application of QSH is the lack of suitable QSH compounds, which should be easily fabricated and have a large bulk gap. Here, we predict that single-layer $\mathrm{ZrTe}{}_5$ and $\mathrm{HfTe}{}_5$ are the most promising candidates for large-gap insulators, with a bulk direct (indirect) band gap as large as 0.4 eV (0.1 eV) and which are robust against external strains. The three-dimensional crystals of these two materials are good layered compounds with very weak interlayer bonding, and they are located near the phase boundary between weak and strong topological insulators, paving a new way for future experimental studies on both the QSH effect and topological phase transitions.