We present a method for the calculation of photoemission spectra in terms of reduced density matrices. We start from the spectral representation of the one-body Green's function $G$, whose imaginary part is related to photoemission spectra, and we introduce a frequency-dependent effective energy that accounts for all the poles of $G$. Simple approximations to this effective energy give accurate spectra in model systems in the weak as well as strong correlation regime. In real systems reduced density matrices can be obtained from reduced density-matrix functional theory. Here we use this approach to calculate the photoemission spectrum of bulk NiO: our method yields a qualitatively correct picture both in the antiferromagnetic and paramagnetic phases, contrary to mean-field methods, in which the paramagnet is a metal.

In a two-dimensional electron gas, the electron-electron interaction generally becomes stronger at lower carrier densities and renormalizes the Fermi-liquid parameters, such as the effective mass of carriers. We combine experiment and theory to study the effective masses of electrons and holes $m_e^{*}$ and $m_h^{*}$ in bilayer graphene in the low carrier density regime on the order of $1\times {10}^{11}\mathrm{c}{\mathrm{m}}^{-2}$. Measurements use temperature-dependent low-field Shubnikov–de Haas oscillations observed in high-mobility hexagonal boron nitride supported samples. We find that while $m_e^{*}$ follows a tight-binding description in the whole density range, $m_h^{*}$ starts to drop rapidly below the tight-binding description at a carrier density of $n=6\times {10}^{11}\mathrm{c}{\mathrm{m}}^{-2}$ and exhibits a strong suppression of 30% when $n$ reaches $2\times {10}^{11}\mathrm{c}{\mathrm{m}}^{-2}$. Contributions from the electron-electron interaction alone, evaluated using several different approximations, cannot explain the experimental trend. Instead, the effect of the potential fluctuation and the resulting electron-hole puddles play a crucial role. Calculations including both the electron-electron interaction and disorder effects explain the experimental data qualitatively and quantitatively. This Rapid Communication reveals an unusual disorder effect unique to two-dimensional semimetallic systems.

Interference of spin-up and spin-down eigenstates depicts spin rotation of electrons, which is a fundamental concept of quantum mechanics and presents technological challenges for the electrical spin manipulation. Here, we visualize this coherent spin physics through laser spin- and angle-resolved photoemission spectroscopy on a spin-orbital entangled surface state of a topological insulator. It is revealed that the linearly polarized laser can simultaneously excite spin-up and spin-down states, and these quantum-spin bases are coherently superposed in photoelectron states. The superposition and the resulting spin rotation is manipulated by the direction of the laser field. Moreover, the full observation of the spin rotation displays the phase of the quantum states. This presents a new facet of laser-photoemission technique for investigation of quantum-spin physics, opening new possibilities in the field of quantum spintronic applications.

Extremely high magnetoresistance (XMR) in the lanthanum monopnictides $\mathrm{La}X$ ($X=\mathrm{Sb},\mathrm{Bi}$) has recently attracted interest in these compounds as candidate topological materials. However, their perfect electron-hole compensation provides an alternative explanation, so the possible role of topological surface states requires verification through direct observation. Our angle-resolved photoemission spectroscopy data reveal multiple Dirac-like surface states near the Fermi level in both materials. Intriguingly, we have observed circular dichroism in both surface and near-surface bulk bands. Thus the spin-orbit-coupling-induced orbital and spin angular momentum textures may provide a mechanism to forbid backscattering in zero field, suggesting that surface and near-surface bulk bands may contribute strongly to XMR in $\mathrm{La}X$. The extremely simple rocksalt structure of these materials and the ease with which high-quality crystals can be prepared suggest that they may be an ideal platform for further investigation of topological matter.

We demonstrate the existence of topological insulators in one dimension (1D) protected by mirror and time-reversal symmetries. They are characterized by a nontrivial ${\mathbb{Z}}_2$ topological invariant defined in terms of the “partial” polarizations, which we show to be quantized in the presence of a 1D mirror point. The topological invariant determines the generic presence or absence of integer boundary charges at the mirror-symmetric boundaries of the system. We check our findings against spin-orbit coupled Aubry-André-Harper models that can be realized, e.g., in cold-atomic Fermi gases loaded in one-dimensional optical lattices or in density- and Rashba spin-orbit-modulated semiconductor nanowires. In this setup, in-gap end-mode Kramers doublets appearing in the topologically nontrivial state effectively constitute a double-quantum dot with spin-orbit coupling.

We investigate the thermoelectric characteristics of a quantum dot system with massless Dirac fermions, in which the tunneling coupling between the quantum dot and the Dirac fermions has a pseudogap. The maximum values of the thermoelectric figure of merit and the thermopower can be made independent of temperature by tuning the energy level of the dot; the maximum value of the thermoelectric figure of merit is much greater than unity, and that of the thermopower is approximately $500\mu \mathrm{V}$/K. These characteristics also appear when the distance from the Dirac point to the Fermi level is lower than the thermal energy.

We demonstrate the use of a quantum transport model to study heavily graded graphene $p\text{−}n$ junctions in the quantum Hall regime. A combination of $p\text{−}n$ interface roughness and delta function disorder potential allows us to compare experimental results on different devices from the literature. We find that wide $p\text{−}n$ junctions suppress mixing of $n\ne 0$ Landau levels. Our simulations spatially resolve carrier transport in the device, revealing separation of higher order Landau levels in strongly graded junctions, which suppresses mixing.

We investigate the Andreev bound states (ABSs) and Josephson current in a silicene-based superconductor-normal-superconductor junction modulated by a perpendicular electric field and an off-resonant circularly polarized light. Based on the Dirac–Bogoliubov–de Gennes equation, we analytically derive the ABS levels and show they have different phase-difference dependences, which will remarkably influence the velocity of Cooper pairs and then the Josephson current. In the pristine or gated silicene, the ABS levels always show negative slope, which means that the Josephson current is irreversible because of the time-reversal symmetry. When an off-resonant circularly polarized light is applied, whether or not there is a perpendicular electric field, the ABS levels will have positive slope, leading to the emergence of reversed Josephson current due to the nonzero center-of-mass wave vector of Cooper pairs. In this light-modulated silicene-based Josephson junction, valley polarization provides an alternative mechanism for 0-$\pi$ transition, very different from that for the conventional ferromagnetic Josephson junctions where the spin polarization is essential.

We investigate theoretically the interplay between the effects of a perpendicular electric field and incommensurability at the interface on the electronic properties of a heterostructure of bilayer graphene and a semiconducting substrate with a unit cell almost three times larger than that of graphene. It is known that the former introduces an asymmetry in the distribution of the electronic wave function between the layers and opens a band gap in the electronic spectrum. The latter generates a long wavelength periodic moiré perturbation of graphene electrons which couples states in inequivalent graphene Brillouin zone corners and leads to the formation of minibands. We show that, depending on the details of the moiré perturbation, the miniband structure can be tuned from that with a single band gap at the neutrality point and overlapping minibands on the conduction/valence band side to a situation where a single narrow miniband is separated by gaps from the rest of the spectrum.

From grazing-incidence x-ray diffraction measurements and density functional theory calculations, we have precisely determined the atomic positions of the Si and Ag atoms forming the $(4\times 4)$ Si/Ag(111) silicene reconstruction. A remarkable agreement is found between the experimental structure factors and the theoretical ones derived from the calculations. Our results confirm the honeycomb structure previously proposed, with a buckling of Si atoms equal to 0.77 Å. The Ag substrate atoms are also relaxed, leading to a nonnegligible elastic deformation energy of the substrate, equal to 43 ${\mathrm{mJ}/\mathrm{m}}^2$.

We propose a nonreciprocal diffraction system based on the photonic Aharonov-Bohm effect. The implementation utilizes the simultaneous up and down photonic transition of Bloch modes in a dielectric grating created by time-harmonic dielectric constant modulation. This double transition process generates opposite effective magnetic fluxes for photons in symmetric and antisymmetric modes, which gives rise to nonreciprocal spatial interference between them. With the broken time-reversal symmetry, this system is possible to exhibit unidirectional highly efficient diffraction, which enables grating-based nonmagnetic isolation and circulation of free space light, and integrates the functions of gratings and isolators.

We theoretically discuss the link between the phase measured using a scattering optical scanning near-field microscopy (s-SNOM) and the local density of optical states (LDOS). A remarkable result is that the LDOS information is directly included in the phase of the probe. Therefore by monitoring the spatial variation of the trans-scattering phase, we locally measure the phase modulation associated with the probe and the optical paths. We demonstrate numerically that a technique involving two-phase imaging of a sample with two different sized tips should allow to obtain the image the pLDOS. For this imaging method, numerical comparison with extinction probe measurement shows crucial qualitative and quantitative improvement.

We theoretically investigate the quantum transport in a junction between a superconductor and a silicene nanoribbon, under the effect of a magnetic exchange field. We find that for a narrow nanoribbon of silicene, remarkable crossed Andreev reflection (with a fraction $>50\%$) can be induced in the energy window of the elastic cotunneling, by destroying some symmetries of the system. Since the energy responses of electrons to the exchange field are opposite for opposite spins, these transport channels can be well spin polarized. Moreover, due to the helicity conservation of the topological edge states, the Andreev reflection, the crossed Andreev reflection, and the elastic cotunneling are spatially separated in three different locations of the device, making them experimentally distinguishable. This crossed Andreev reflection is a nonlocal quantum interference between opposite edges through evanescent modes. If two superconducting leads with different phases are connected to two edges of the silicene nanoribbon, the crossed Andreev reflection can present Josephson type oscillations, with a maximal fraction $\sim 100\%$.

In this paper, we present a comprehensive study of the carrier dynamics and optical properties of ZnSe nanowires (NWs). The transparency of the sample, obtained by the growth of the ZnSe NWs on glass, allowed us to perform transmittance, reflectance, photoluminescence (PL), time-resolved PL, and pump-probe transient absorption spectroscopy on as-grown samples. All measurements were performed at room temperature. Strong light trapping at the band-gap energy has been observed in reflectivity measurements. Fast transient absorption bleaching due to band filling and band-gap renormalization has been observed. The band-gap renormalization has a rise time constant of about 170 fs and a decay time of about 4 ps. Fast transient absorption bleaching is also observed at energies below the band gap, suggesting that intrinsic processes prevail over extrinsic photoinduced transitions in our high-quality NWs. The PL reveals the presence at room temperature of excitonic emission that shows a decay time of 0.5 ns. All of these features indicate that our ZnSe NWs have quality comparable to epitaxial films and can be used for optical devices and nonlinear optics.

We present a theoretical analysis of unidirectional interface states which form near $p\text{−}n$ junctions in a graphene monolayer subject to a homogeneous magnetic field. The semiclassical limit of these states corresponds to trajectories propagating along the $p\text{−}n$ interface by a combined skipping-snaking motion. Studying the two-dimensional Dirac equation with a magnetic field and an electrostatic potential step, we provide and discuss the exact and essentially analytical solution of the quantum-mechanical eigenproblem for both a straight and a circularly shaped junction. The spectrum consists of localized Landau-like and unidirectional snaking-skipping interface states, where we always find at least one chiral interface state. For a straight junction and at energies near the Dirac point, when increasing the potential step height, the group velocity of this state interpolates in an oscillatory manner between the classical drift velocity in a crossed electromagnetic field and the semiclassical value expected for a purely snaking motion. Away from the Dirac point, chiral interface states instead resemble the conventional skipping (edge-type) motion found also in the corresponding Schrödinger case. We also investigate the circular geometry, where chiral interface states are predicted to induce sizable equilibrium ring currents.

We have investigated the growth and magnetic properties of Fe thin films on the clean W(100) surface and W(100)-M c(2 × 2) ($M=\mathrm{Cu}$, Ag, Au) surface alloy substrates. The influence of the interface on magnetism is assessed experimentally by studying sensitive threshold behavior in magnetic ordering using spin-polarized low-energy electron microscopy. The onset of ferromagnetic order that occurs with increasing film thickness at room temperature due to finite-sized scaling of the Curie temperature varies reproducibly among films on W(100) and the surface alloys. Magnetic moments and exchange coupling constants of the magnetic ground states are also determined theoretically for films with ideal interfaces by first-principles density functional theory calculations. These microscopic quantities are consistently enhanced in Fe films on the noble metal-induced surface alloys compared to their values in films on the clean W(100) surface. We attribute the systematic variation of magnetic onset observed experimentally to the competition between the intrinsically enhanced magnetic coupling and moments on the surface alloy substrates and several extrinsic factors that could suppress magnetic ordering, including intermixing, substrate and film roughness, and surface alloy disorder. Tendencies for intermixing are explored theoretically by determining the energy barrier for noble metal segregation. Despite these possible extrinsic effects, the results suggest that the use of the broad class of ordered surface alloys as alternative substrates may offer greater opportunities for manipulating thin film magnetism.

In addition to the single polarization-versus-electric field hysteresis loop that is characteristic of ferroelectrics and the double hysteresis loop that is known to occur in antiferroelectrics, a third kind of polarization-versus-electric field function has been reported in several systems. This third kind is commonly termed the “pinched” loop due to its unusual shape, and is typically believed to originate from the pinning of domain walls interacting with defects. Here, using an atomistic effective Hamiltonian scheme, we demonstrate that such a belief has to be broadened since our simulations also yield pinched loops in defect-free ferroelectric materials, as a result of the occurrence of intermediate modulated phases exhibiting an inhomogeneous dipolar pattern leading to the coexistence of both ferroelectric and antiferroelectric orders.

We report measurements of the thickness and temperature $\left(T\right)$ dependencies of current-induced spin-orbit torques, especially the fieldlike (FL) component, in various heavy metal (HM)/normal metal (NM) spacer/ferromagnet (FM)/oxide (MgO and $\mathrm{Hf}{\mathrm{O}}_x/\mathrm{MgO})$ heterostructures. The FL torque in these samples originates from spin current generated by the spin Hall effect in the HM. For a FM layer sufficiently thin that a substantial portion of this spin current can reach the FM/oxide interface, T-dependent spin scattering there can yield a strong FL torque that is, in some cases, opposite in sign to that exerted at the NM/FM interface.

We investigate analytically and numerically the interaction between grain boundaries and second phase precipitates in two-phase coherent solids in the presence of misfit strain. Our numerical study uses amplitude equations that describe the interaction of composition and stress [R. Spatschek and A. Karma, Phys. Rev. B 81, 214201 (2010)] and free-energies corresponding to two-dimensional hexagonal and three-dimensional BCC crystal structures that exhibit isotropic and anisotropic elastic properties, respectively. We consider two experimentally motivated geometries where (i) a lamellar precipitate nucleates along a planar grain boundary that is centered inside the precipitate, and (ii) a circular precipitate nucleates inside a grain at a finite distance to an initially planar grain boundary. For the first geometry, we find that the grain boundary becomes morphologically unstable due to the combination of long-range elastic interaction between the grain boundary and compositional domain boundaries, and shear-coupled grain boundary motion. We characterize this instability analytically by extending the linear stability analysis carried out recently [P.-A. Geslin, Y.-C. Xu, and A. Karma, Phys. Rev. Lett. 114, 105501 (2015)] to the more general case of elastic anisotropy. The analysis predicts that elastic anisotropy hinders but does not suppress the instability. Simulations also reveal that, in a well-developed nonlinear regime, this instability can lead to the break-up of low-angle grain boundaries when the misfit strain exceeds a threshold that depends on the grain boundary misorientation. For the second geometry, simulations show that the elastic interaction between an initially planar grain boundary and an adjacent circular precipitate causes the precipitate to migrate to and anchor at the grain boundary.