An excitonic-insulating system is studied from a viewpoint of the orbital physics in strongly correlated electron systems. An effective model Hamiltonian for low-energy electronic states is derived from the two-orbital Hubbard model with a finite-energy difference corresponding to the crystalline-field splitting. The effective model is represented by the spin operators and the pseudospin operators for the spin-state degrees of freedom. The ground-state phase diagram is analyzed by the mean-field approximation. In addition to the low-spin state and high-spin state phases, two kinds of the excitonic-insulating phases emerge as a consequence of the competition between the crystalline-field effect and the Hund coupling. Transitions to the excitonic phases are classified to an Ising-type transition resulted from a spontaneous breaking of the $Z_2$ symmetry. Magnetic structures in the two excitonic-insulating phases are different from each other: an antiferromagnetic order and a spin nematic order. Collective excitations in each phase are examined using the generalized spin-wave approximation. Characteristics in the Goldstone modes in the excitonic-insulating phases are studied through the calculations of the dynamical correlation functions for the spins and pseudospin operators. Both the transverse and longitudinal spin excitation modes are active in the two excitonic-insulating phases in contrast to the low-spin state and high-spin state phases. Relationships of the present results to the perovskite cobalt oxides are discussed.

We predict a marked effect of optical-acoustic phonon hybridization on phonon scattering and lattice thermal conductivity ($\kappa$), and illustrate it in the case of ${\mathrm{Fe}}_2{\mathrm{Ge}}_3$. This material presents very low-lying optical phonons with an energy of 1.8 meV at the Brillouin zone center, which show avoided crossings with longitudinal acoustic (LA) phonons, due to optical-acoustic phonon polarization hybridization. Because the optical phonons have nonvanishing scattering rates, even a small amount of hybridization with the optical phonon can increase the scattering rates of LA phonons by much more than one order of magnitude, causing the contribution of these phonons to $\kappa$ to vanish. At low temperatures, the contributions of all LA phonons are eliminated, and thus the avoided crossing leads to a reduction of thermal conductivity by more than half. The scattering rates are very sensitive to the optical-acoustic phonon hybridization strength, characterized by the gap at the avoided crossing point and varied with the wave-vector direction. Our work presents a different reduction mechanism of $\kappa$ in systems with optical-acoustic phonon hybridization, which can benefit the search for new thermoelectric materials.

We investigate the spin dynamics of polariton condensates spatially separated from and effectively confined by the pumping exciton reservoir. We obtain a strong correlation between the ellipticity of the nonresonant optical pump and the degree of circular polarization (DCP) of the condensate at the onset of condensation. With increasing excitation density we observe a reversal of the DCP. The spin dynamics of the trapped condensate are described within the framework of the spinor complex Ginzburg-Landau equations in the Josephson regime, where the dynamics of the system are reduced to a current-driven Josephson junction. We show that the observed spin reversal is due to the interplay between an internal Josephson coupling effect and the detuning of the two projections of the spinor condensate via transition from a synchronized to a desynchronized regime. These results suggest that spinor polariton condensates can be controlled by tuning the nonresonant excitation density offering applications in electrically pumped polariton spin switches.

We study the helical edge states of a two-dimensional topological insulator without axial spin symmetry due to the Rashba spin-orbit interaction. Lack of axial spin symmetry can lead to so-called generic helical edge states, which have energy-dependent spin orientation. This opens the possibility of inelastic backscattering and thereby nonquantized transport. Here we find analytically the new dispersion relations and the energy dependent spin orientation of the generic helical edge states in the presence of Rashba spin-orbit coupling within the Bernevig-Hughes-Zhang model, for both a single isolated edge and for a finite width ribbon. In the single-edge case, we analytically quantify the energy dependence of the spin orientation, which turns out to be weak for a realistic HgTe quantum well. Nevertheless, finite size effects combined with Rashba spin-orbit coupling result in two avoided crossings in the energy dispersions, where the spin orientation variation of the edge states is very significantly increased for realistic parameters. Finally, our analytical results are found to compare well to a numerical tight-binding regularization of the model.

The traditional derivation of the elastic anomalies associated with ferroelectric (FE) phase transitions in the framework of the Landau theory is combined with the piezoelectric constitutive relations instead of being explicitly carried out with a definite expression of the FE part of the free energy. In this manner it is shown that the softening within the FE phase is of electrostrictive and hence piezoelectric origin. Such a piezoelectric softening may be canceled by the better known piezoelectric stiffening, when the piezoelectric charges formed during the vibration are accompanied by the depolarization field, as for example in Brillouin scattering experiments. It is therefore possible to evaluate the average piezoelectric coupling from the usual elastic measurements of unpoled ceramics, where the piezoelectric stiffening does not occur. As experimental validation, we present new measurements on Zr-rich lead zirconate titanate (PZT), where the FE phase transforms into antiferroelectric on cooling or doping with La, and a comparison of existing measurements made on FE PZT with low frequency and Brillouin scattering experiments.

The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations.

The stability of superconducting films with respect to oscillatory precursor modes for thermomagnetic avalanches is investigated theoretically. The results for the onset threshold show that previous treatments of nonoscillatory modes have predicted much higher thresholds. Thus, in film superconductors, oscillatory modes are far more likely to cause thermomagnetic breakdown. This explains the experimental fact that flux avalanches in film superconductors can occur even at very small ramping rates of the applied magnetic field. Closed expressions for the threshold magnetic field and temperature, as well oscillation frequency, are derived for different regimes of the oscillatory thermomagnetic instability.

Bragg coherent x-ray diffractive imaging is a powerful technique for investigating dynamic nanoscale processes in nanoparticles immersed in reactive, realistic environments. Its temporal resolution is limited, however, by the oversampling requirements of three-dimensional phase retrieval. Here, we show that incorporating the entire measurement time series, which is typically a continuous physical process, into phase retrieval allows the oversampling requirement at each time step to be reduced, leading to a subsequent improvement in the temporal resolution by a factor of 2–20 times. The increased time resolution will allow imaging of faster dynamics and of radiation-dose-sensitive samples. This approach, which we call “chrono CDI,” may find use in improving the time resolution in other imaging techniques.

The phonon mean free path is generally inferred from the measurement of thermal conductivity and we are still lacking precise information on this quantity. Recent advances in the field of high-frequency phonons transduction using semiconductor superlattices give the opportunity to fill this gap. We present experimental results on the attenuation of longitudinal acoustic phonons in GaAs in the frequency and temperature ranges 0.2–1 THz and 10–80 K respectively. Surprisingly, we observe a plateau in the frequency dependence of the attenuation above 0.7 THz, that we ascribe to a breakdown of Herring processes.

Using synchrotron-based Mössbauer and x-ray emission spectroscopies, we explore the evolution of magnetism in elemental (divalent) europium as it gives way to superconductivity at extreme pressures. Magnetic order in Eu is observed to collapse just above 80 GPa as superconductivity emerges, even though Eu cations retain their strong local $4f^7$ magnetic moments up to 119 GPa with no evidence for an increase in valence. We speculate that superconductivity in Eu may be unconventional and have its origin in magnetic fluctuations, as has been suggested for high-$T_{\mathrm{c}}$ cuprates, heavy fermions, and iron-pnictides.

Coupled-wire constructions have proven to be useful tools to characterize Abelian and non-Abelian topological states of matter in two spatial dimensions. In many cases, their success has been complemented by the vast arsenal of other theoretical tools available to study such systems. In three dimensions, however, much less is known about topological phases. Since the theoretical arsenal in this case is smaller, it stands to reason that wire constructions, which are based on one-dimensional physics, could play a useful role in developing a greater microscopic understanding of three-dimensional topological phases. In this paper, we provide a comprehensive strategy, based on the geometric arrangement of commuting projectors in the toric code, to generate and characterize coupled-wire realizations of strongly interacting three-dimensional topological phases. We show how this method can be used to construct pointlike and linelike excitations, and to determine the topological degeneracy. We also point out how, with minor modifications, the machinery already developed in two dimensions can be naturally applied to study the surface states of these systems, a fact that has implications for the study of surface topological order. Finally, we show that the strategy developed for the construction of three-dimensional topological phases generalizes readily to arbitrary dimensions, vastly expanding the existing landscape of coupled-wire theories. Throughout the paper, we discuss ${\mathbb{Z}}_m^{}$ topological order in three and four dimensions as a concrete example of this approach, but the approach itself is not limited to this type of topological order.

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive quantum-mechanical theory—e.g., density functional theory—and its accuracy can be systematically improved at a very modest computational cost. Our approach is based on dividing the electron density of the system into a reference part—typically corresponding to the system's neutral, geometry-dependent ground state—and a deformation part—defined as the difference between the actual and reference densities. We then take advantage of the fact that the bulk part of the system's energy depends on the reference density alone; this part can be efficiently and accurately described by a force field, thus avoiding explicit consideration of the electrons. Then, the effects associated to the difference density can be treated perturbatively with good precision by working in a suitably chosen Wannier function basis. Further, the electronic model can be restricted to the bands of interest. All these features combined yield a very flexible and computationally very efficient scheme. Here we present the basic formulation of this approach, as well as a practical strategy to compute model parameters for realistic materials. We illustrate the accuracy and scope of the proposed method with two case studies, namely, the relative stability of various spin arrangements in NiO (featuring complex magnetic interactions in a strongly-correlated oxide) and the formation of a two-dimensional electron gas at the interface between band insulators ${\mathrm{LaAlO}}_3$ and ${\mathrm{SrTiO}}_3$ (featuring subtle electron-lattice couplings and screening effects). We conclude by discussing ways to overcome the limitations of the present approach (most notably, the assumption of a fixed bonding topology), as well as its many envisioned possibilities and future extensions.

We construct a theory describing phase transitions between the spinless topological crystalline insulator phase with glide symmetry and a normal insulator phase. We show that a spinless Weyl semimetal phase should intervene between these two phases. Here, because all the bands are free from degeneracy in general, a gap closing between a single conduction band and a single valence band at phase transition generally gives rise to a pair creation of Weyl nodes; hence the Weyl semimetal phase naturally appears. We show the relationship between the change of the ${\mathbb{Z}}_2$ topological number when the system goes through the Weyl semimetal phase, and the trajectory of the Weyl nodes.

We develop a theory for light-induced superconductivity in underdoped cuprates in which the competing bond-density wave order is suppressed by driving phonons with light. Close to a bond-density wave instability in a system with a small Fermi surface, such as a fractionalized Fermi liquid, we show that the coupling of electrons to phonons is strongly enhanced at the bond-density wave ordering wave vectors, leading to a strong softening of phonons at these wave vectors. For a model of classical phonons with anharmonic couplings, we show that the combination of strong softening and driving can lead to large phonon oscillations. When coupled to a phenomenological model describing the competition between bond-density wave order and superconductivity, these phonon oscillations melt bond-density wave order, thereby enhancing pairing correlations.

Accurate charge-carrier mobility models of amorphous organic molecular semiconductors are essential to describe the electrical properties of devices based on these materials. The disordered nature of these semiconductors leads to percolative charge transport with a large characteristic length scale, posing a challenge to the development of such models from ab initio simulations. Here, we develop an ab initio mobility model using a four-step procedure. First, the amorphous morphology together with its energy disorder and intermolecular charge-transfer integrals are obtained from ab initio simulations in a small box. Next, the ab initio information is used to set up a stochastic model for the morphology and transfer integrals. This stochastic model is then employed to generate a large simulation box with modeled morphology and transfer integrals, which can fully capture the percolative charge transport. Finally, the charge-carrier mobility in this simulation box is calculated by solving a master equation, yielding a mobility function depending on temperature, carrier concentration, and electric field. We demonstrate the procedure for hole transport in two important molecular semiconductors, $\alpha$-NPD and TCTA. In contrast to a previous study, we conclude that spatial correlations in the energy disorder are unimportant for $\alpha$-NPD. We apply our mobility model to two types of hole-only $\alpha$-NPD devices and find that the experimental temperature-dependent current density–voltage characteristics of all devices can be well described by only slightly decreasing the simulated energy disorder strength.

Based on extensive first-principles calculations, we explore the thickness-dependent effective dielectric constant and slab polarizability of few-layer black phosphorene. We find that the dielectric constant in ultrathin phosphorene is thickness-dependent and it can be further tuned by applying an out-of-plane electric field. The decreasing dielectric constant with reducing number of layers of phosphorene is a direct consequence of the lower permittivity of the outer layers and the increasing surface-to-volume ratio. We also show that the slab polarizability depends linearly on the number of layers, implying a nearly constant polarizability per phosphorus atom. Our calculation of the thickness- and electric-field-dependent dielectric properties will be useful for designing and interpreting transport experiments in gated phosphorene devices, wherever electrostatic effects such as capacitance and charge screening are important.

Density functional theory (DFT) is the de facto method for the electronic structure of weakly correlated systems. But for strongly correlated materials, common density functional approximations break down. Here, we derive a many-electron expansion (MEE) in DFT that accounts for successive one-, two-, three-, ... particle interactions within the system. To compute the correction terms, the density is first decomposed into a sum of localized, nodeless one-electron densities (${\rho }_i$). These one-electron densities are used to construct relevant two- (${\rho }_i+{\rho }_j$), three- (${\rho }_i+{\rho }_j+{\rho }_k$), ... electron densities. Numerically exact results for these few-particle densities can then be used to correct an approximate density functional via any of several many-body expansions. We show that the resulting hierarchy gives accurate results for several important model systems: the Hubbard and Peierls-Hubbard models in 1D and the pure Hubbard model in 2D. We further show that the method is numerically convergent for strongly correlated systems: applying successively higher order corrections leads to systematic improvement of the results. MEE thus provides a hierarchy of density functional approximations that applies to both weakly and strongly correlated systems.

The spin fluctuations of electron and hole doped self-assembled quantum dot ensembles are measured optically in the low-intensity limit of a probe laser for absence and presence of longitudinal or transverse magnetic fields. The experimental results are modeled by two complementary approaches based either on a semiclassical or quantum mechanical description. This allows us to characterize the hyperfine interaction of electron and hole spins with the surrounding bath of nuclei on time scales covering several orders of magnitude. Our results demonstrate (i) the intrinsic precession of the electron spin fluctuations around the effective Overhauser field caused by the host lattice nuclear spins, (ii) the comparably long time scales for electron and hole spin decoherence, as well as (iii) the dramatic enhancement of the spin lifetimes induced by a longitudinal magnetic field due to the decoupling of nuclear and charge carrier spins.