Monolayer films of FeSe grown on ${\mathrm{SrTiO}}_3$ substrates are electron doped relative to bulk and exhibit a significantly higher superconducting transition temperature. An interaction of electrons in the FeSe layer with ${\mathrm{SrTiO}}_3$ phonons has been suggested. We present density functional calculations and a modified Schottky model incorporating the strong paraelectricity of ${\mathrm{SrTiO}}_3$, which demonstrate that the doping may be due to charge transfer from ${\mathrm{SrTiO}}_3$ impurity bands driven by work-function mismatch. Physically relevant levels of Nb doping are shown to lead to doping of the FeSe compatible with observation. The coupling of electrons in FeSe to polar phonons in the depletion region of the ${\mathrm{SrTiO}}_3$ is calculated. An electron-phonon coupling strength ${\lambda =-\partial \text{Re}\mathrm{\Sigma }/\partial \omega |}_{\omega =0}\sim 0.4$ is found; the coupling to long-wavelength phonons is found to be dominant.

We develop a computationally inexpensive model to examine the dynamics of boson-assisted electron relaxation in solids, studying nonequilibrium dynamics in a metal, in a nodal superconductor with a stationary density of states, and in a nodal superconductor where the gap dynamically opens. In the metallic system, the electron population resembles a thermal population at all times, but the presence of even a fixed nodal gap both invalidates a purely thermal treatment and sharply curtails relaxation rates. For a gap that is allowed to open as electron relaxation proceeds, effects are even more pronounced, and gap dynamics become coupled to the dynamics of the electron population. Comparisons to experiments reveal that phase-space restrictions in the presence of a gap are likely to play a significant role in the widespread observation of coexisting femtosecond and picosecond dynamics in the cuprate high-temperature superconductors.

Interactions between elementary excitations in quasi-one-dimensional antiferromagnets are of experimental relevance and their quantitative theoretical treatment has been a theoretical challenge for many years. Using matrix product states, one can explicitly determine the wave functions of the one- and two-particle excitations, and, consequently, the contributions to dynamical correlations. We apply this framework to the (nonintegrable) frustrated dimerized spin-1/2 chain, a model for generic spin-Peierls systems, where low-energy quasiparticle excitations are bound states of topological solitons. The spin structure factor involving two quasiparticle scattering states is obtained in the thermodynamic limit with full momentum and frequency resolution. This allows very subtle features in the two-particle spectral function to be revealed which, we argue, could be seen, e.g., in inelastic neutron scattering of spin-Peierls compounds under a change of the external pressure.

We experimentally demonstrate a metamaterial structure composed of two mirror-symmetric joint split ring resonators (JSRRs) that support extremely sharp trapped-mode resonance with a large modulation depth in the terahertz region. Contrary to the regular mirror-arranged SRR arrays in which both the subradiant inductive-capacitive (LC) resonance and quadrupole-mode resonance can be excited, our designed structure features a metallic microstrip bridging the adjacent SRRs, which leads to the emergence of an otherwise inaccessible ultrahigh-quality-factor resonance. The ultrasharp resonance occurs near the Wood-Rayleigh anomaly frequency, and the underlying mechanism can be attributed to the strong coupling between the in-plane propagating collective lattice surface mode originating from the array periodicity and localized surface plasmon resonance in mirror-symmetric coupled JSRRs, which dramatically reduces radiative damping. The ultrasharp resonance shows great potential for multifunctional applications such as plasmonic switching, low-power nonlinear processing, and chemical and biological sensing.

The quantum transport properties of a graphene kirigami similar to those studied in recent experiments are calculated in the regime of elastic, reversible deformations. Our results show that, at low electronic densities, the conductance profile of such structures replicates that of a system of coupled quantum dots, characterized by a sequence of minibands and stopgaps. The conductance and I-V curves have different characteristics in the distinct stages of deformation that characterize the elongation of these structures. Notably, the effective coupling between localized states is strongly reduced in the small elongation stage but revived at large elongations that allow the reestablishment of resonant tunneling across the kirigami. This provides an interesting example of interplay between geometry, strain, spatial confinement, and electronic transport. The alternating miniband and stopgap structure in the transmission leads to I-V characteristics with negative differential conductance in well defined energy/doping ranges. These effects should be stable in a realistic scenario that includes edge roughness and Coulomb interactions, as these are expected to further promote localization of states at low energies in narrow segments of graphene nanostructures.

In this paper we study the nonlinear current response of $U\left(1\right)$ spin liquids with large spinon Fermi surfaces under the perturbation of a time-dependent ac electric field $\mathbf{E}\left(t\right)$ within the framework of an effective $U\left(1\right)$ gauge theory. In particular, the third-order nonlinear current response to ac electric fields is derived. We show that as in the case of linear current response, an in-gap power-law $\left(\sim {\omega }^{\eta }\right)$ response is found for the nonlinear current at low frequency. The nonlinear susceptibility may also induce through process of third harmonic generation propagating EM wave with frequency $3\omega$ inside the spin liquids.

In ${\mathrm{Ca}}_{1-x}{R}_x{\mathrm{FeAs}}_2$ ($R=\text{rare}$ earth), an antiferromagnetic (AFM) phase as well as a structural transition have been reported, even in the electron-overdoped regime. Here, we investigated the temperature-dependent in-plane optical spectroscopy of overdoped ${\mathrm{Ca}}_{0.77}{\mathrm{Nd}}_{0.23}{\mathrm{FeAs}}_2$. Upon entering the AFM state, we found an abrupt reduction of low-frequency (500–2000 ${\mathrm{cm}}^{-1}$) spectral weight in the optical conductivity. In sharp contrast to the parent compounds of the 122 system, where spin-density-wave gaps have been clearly observed in the AFM state, a gap signature is absent in ${\mathrm{Ca}}_{0.77}{\mathrm{Nd}}_{0.23}{\mathrm{FeAs}}_2$. This may be a consequence of the poor nesting condition between the hole and electron pockets. However, a spectral weight analysis shows that the reduced spectral weight at low frequency is transferred to the high-frequency range ($\gtrsim 4000 {\mathrm{cm}}^{-1}$), pointing to a localization effect. These observations suggest that the AFM order in ${\mathrm{Ca}}_{0.77}{\mathrm{Nd}}_{0.23}{\mathrm{FeAs}}_2$ is most likely to originate from a localized nature rather than Fermi-surface nesting.

We consider the proximity effect between Dirac states at the surface of a topological insulator and a ferromagnet with easy plane anisotropy, which is described by the XY model and undergoes a Berezinskii-Kosterlitz-Thouless (BKT) phase transition. The surface states of the topological insulator interacting with classical magnetic fluctuations of the ferromagnet can be mapped onto the problem of Dirac fermions in a random magnetic field. However, this analogy is only partial in the presence of electron-hole asymmetry or warping of the Dirac dispersion, which results in screening of magnetic fluctuations. Scattering at magnetic fluctuations influences the behavior of the surface resistivity as a function of temperature. Near the BKT phase transition temperature we find that the resistivity of surface states scales linearly with temperature and has a clear maximum which becomes more pronounced as the Fermi energy decreases. Additionally, at low temperatures we find linear resistivity, usually associated with non-Fermi-liquid behavior; however, here it appears entirely within the Fermi-liquid picture.

Symmetry-protected trivial (SPt) phases of matter are the product-state analog of symmetry-protected topological (SPT) phases. This means, SPt phases can be adiabatically connected to a product state by some path that preserves the protecting symmetry. Moreover, SPt and SPT phases can be adiabatically connected to each other when interaction terms that break the symmetries protecting the SPT order are added in the Hamiltonian. It is also known that spin-1 SPT phases in quantum spin chains can emerge as effective intermediate phases of spin-2 Hamiltonians. In this paper we show that a similar scenario is also valid for SPt phases. More precisely, we show that for a given spin-2 quantum chain, effective intermediate spin-1 SPt phases emerge in some regions of the phase diagram, these also being adiabatically connected to nontrivial intermediate SPT phases. We characterize the phase diagram of our model by studying quantities such as the entanglement entropy, symmetry-related order parameters, and 1-site fidelities. Our numerical analysis uses matrix product states and the infinite time evolving block decimation method to approximate ground states of the system in the thermodynamic limit. Moreover, we provide a field theory description of the possible quantum phase transitions between the SPt phases. Together with the numerical results, such a description shows that the transitions may be described by conformal field theories with central charge $c=1$. Our results are in agreement with, and further generalize, those of Y. Fuji, F. Pollmann, and M. Oshikawa [Phys. Rev. Lett. 114, 177204 (2015)].

Finding a suitably growing length scale that increases in tandem with the immense viscous slowdown of supercooled liquids is an open problem associated with the glass transition. Here, we define and demonstrate the existence of one such length scale which may be experimentally verifiable. This is the length scale over which external shear perturbations appreciably penetrate into a liquid as the glass transition is approached. We provide simulation based evidence of its existence, and its growth by at least an order of magnitude, by using molecular dynamics simulations of ${\mathrm{NiZr}}_2$, a good fragile glass former. On the probed timescale, upon approaching the glass transition temperature $T_g$ from above, this length scale $\xi$ is also shown to be consistent with Ising-like scaling, $\xi \propto {\left(\frac{T-T_g}{T_g}\right)}^{-\nu }$, with $\nu \approx 0.7$. Furthermore, we demonstrate the possible scaling of $\xi$ about the temperature at which super-Arrhenius growth of viscosity, and a marked growth of the penetration depth, sets in. Our simulation results suggest that upon supercooling, marked initial increase of the shear penetration depth in fluids may occur in tandem with the breakdown of the Stokes-Einstein relation.

We investigate the time-resolved quantum transport properties of phonons in arbitrary harmonic systems connected to phonon baths at different temperatures. We obtain a closed analytic expression of the time-dependent one-particle reduced density matrix by explicitly solving the equations of motion for the nonequilibrium Green's function. This is achieved through a well-controlled approximation of the frequency-dependent bath self-energy. Our result allows for exploring transient oscillations and relaxation times of local heat currents, and correctly reduces to an earlier known result in the steady-state limit. We apply the formalism to atomic chains, and benchmark the validity of the approximation against full numerical solutions of the bosonic Kadanoff-Baym equations for the Green's function. We find good agreement between the analytic and numerical solutions for weak contacts and baths with a wide energy dispersion. We further analyze relaxation times from low to high temperature gradients.

We extend the self-consistent mean field (SCMF) method to the calculation of the Onsager matrix of Fe-based interstitial solid solutions. Both interstitial jumps and substitutional atom-vacancy exchanges are accounted for. A general procedure is introduced to split the Onsager matrix of a dilute solid solution into intrinsic cluster Onsager matrices, and extract from them flux-coupling ratios, mobilities, and association-dissociation rates for each cluster. The formalism is applied to vacancy-interstitial solute pairs in $\alpha \text{−}\mathrm{Fe}$ ($VX$ pairs, $X$ = C, N, O), with ab initio based thermodynamic and kinetic parameters. Convergence of the cluster mobility contribution gives a controlled estimation of the cluster definition distance, taking into account both its thermodynamic and kinetic properties. Then, the flux-coupling behavior of each $VX$ pair is discussed, and qualitative understanding is achieved from the comparison between various contributions to the Onsager matrix. Also, the effect of low-activation energy second-nearest-neighbor interstitial solute jumps around a vacancy on these results is addressed.

We used x-ray magnetic circular dichroism (XMCD) to probe the ferromagnetic properties of As $p$-symmetric ($4p$) states in the recently synthesized diluted magnetic semiconductor $\left(\mathrm{B}{\mathrm{a}}_{1-x}{\mathrm{K}}_x\right){\left(\mathrm{Z}{\mathrm{n}}_{1-y}\mathrm{M}{\mathrm{n}}_y\right)}_2\mathrm{A}{\mathrm{s}}_2$ system under ambient- and high-pressure conditions. The As $K$-edge XMCD signal scales with the sample magnetization (dominated by Mn) and scales with the ferromagnetic ordering temperature $T\mathrm{c}$, and hence it is representative of the bulk magnetization. The XMCD intensity gradually decreases upon compression and vanishes at around 25 GPa, indicating quenching of ferromagnetism at this pressure. Transport measurements show a concomitant increase in conductivity with pressure, leading to a nearly metallic state at about the same pressure where magnetic order collapses. High-pressure x-ray diffraction shows an absence of structural transitions to 40 GPa. The results indicate that the mobility of doped holes, probed by both transport and x-ray absorption spectroscopy ($4p$ band broadening), is intimately connected with the mechanism of magnetic ordering in this class of compounds and that its control using external pressure provides an alternative route for tuning the magnetic properties in diluted magnetic semiconductor materials.

Magnetic skyrmions are highly mobile nanoscale topological spin textures. We show, both analytically and numerically, that a magnetic skyrmion of an even azimuthal winding number placed in proximity to an $s$-wave superconductor hosts a zero-energy Majorana bound state in its core, when the exchange coupling between the itinerant electrons and the skyrmion is strong. This Majorana bound state is stabilized by the presence of a spin-orbit interaction. We propose the use of a superconducting trijunction to realize non-Abelian statistics of such Majorana bound states.

Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of $\mathit{GW}$ calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short- and long-range components are matched using system-dependent, nonempirical parameters. We show that RS-DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Furthermore we show that these functionals may be generalized to finite systems.

We consider theoretical stimulation of electron motion in a quantum wire by means of ultrashort magnetic pulses of time duration between several and a few tens of picoseconds. In our considerations, an electron is confined in a nanowire which consists of two vertically stacked tunnel-coupled layers. If a magnetic pulse pierces this nanowire and its direction is parallel to the plane established by the layers, and additionally, it is perpendicular to the wire's axis, then the eigenstates of a single electron energy operator for vertical direction are hybridized by the off-diagonal terms of the full Hamiltonian. These terms depend linearly on the momentum operator, which means that such magnetically forced hybridization may induce electron motion in a nanowire. The classical counterpart of this quantum-mechanical picture is a situation in which the rotational electric field generated by a time-varying magnetic field pushes the charge densities localized in the upper and lower layers in opposite directions. We have found, however, that for an asymmetric vertical confinement in a bilayer nanowire, the major part of the single electron density starts to move in the direction of the local electric field in its layer forcing the minority part to move in this direction as well. It results in coherent motion of both densities in a particular direction. We analyze the dynamics of such motion in dependence on the time characteristics of a magnetic pulse and discuss potential applications of this effect in the construction of a magnetic valve.

The adsorption of oxygen on the unreconstructed Ir(100) surface is investigated by a combination of experimental and theoretical methods comprising low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and density-functional theory (DFT). Apart from the well-known $(2\times 1)$-O phase, we find a new $(3\times 1)$-O phase for temperatures below 180 K. Our DFT calculations predict these two phases to be the only fundamental ground states of the system in the coverage range up to 0.5 monolayers. An analysis of the phase transitions as a function of coverage reveals extended coexistence ranges between the clean surface and the $3\times 1$ phase, or between the $3\times 1$ and $2\times 1$ phases, respectively. As a function of temperature, both phases undergo order-disorder transitions at about 650 K for the $2\times 1$ phase and 180 K for the $3\times 1$ phase, the latter being only partially reversible. The complete ordering behavior can be consistently explained by the energetics of model defect structures calculated by DFT. The crystallographic structure of the phases is determined by full-dynamical LEED intensity analyses, yielding excellent agreement between experimental and calculated data sets (Pendry $R$-factors: $R_P\approx 0.1$). Oxygen was found to assume bridge sites always inducing significant relaxations within the substrate. The derived structural parameters coincide with the respective predictions from DFT on the picometer scale. It is also shown that remnants and precursor stages of the clean surface's reconstruction can only be detected through the application of real-space methods such as STM. The overarching objective of the present study is to demonstrate how precisely and accurately such an adsorption system can be investigated nowadays by using a concerted experimental and theoretical approach.