We extend the nonequilibrium dynamical mean field (DMFT) formalism to inhomogeneous systems by adapting the “real-space” DMFT method to Keldysh Green's functions. Solving the coupled impurity problems using strong-coupling perturbation theory, we apply the formalism to homogeneous and inhomogeneous layered systems with strong local interactions and up to 39 layers. We study the diffusion of doublons and holes created by photoexcitation in a Mott insulating system, the time-dependent build-up of the polarization and the current induced by a linear voltage bias across a multilayer structure, and the photoinduced current in a Mott insulator under bias.

We demonstrate an information transfer mechanism between two dissimilar remote InAs/GaAs quantum dots weakly coupled to a common photonic crystal microcavity. Bichromatic excitation in the $s$ state of one of the dots leads to the formation of dressed states due to the coherent coupling to the laser field, in resonance with the quantum dot. Information on the resulting dressed structure is read out through the photoluminescence spectrum of the other quantum dot, as well as the cavity mode. The effect is also observed upon exchange of the excitation and detection quantum dots. This quantum dot intertalk is interpreted in terms of a cavity-mediated coupling involving acoustic phonons. A master equation for a three-level system coherently pumped by the two lasers quantitatively describes the behavior of our system. Our result presents an important step towards scalable solid-state quantum networking based on coupled multi-quantum-dot-cavity systems, without the need to use identical quantum emitters.

We discuss various properties of the variational class of continuous matrix product states, a class of Ansatz states for one-dimensional quantum fields that was recently introduced as the direct continuum limit of the highly successful class of matrix product states. We discuss both attributes of the physical states, e.g., by showing in detail how to compute expectation values, as well as properties intrinsic to the representation itself, such as the gauge freedom. We consider general translation noninvariant systems made of several particle species and derive certain regularity properties that need to be satisfied by the variational parameters. We also devote a section to the translation invariant setting in the thermodynamic limit and show how continuous matrix product states possess an intrinsic ultraviolet cutoff. Finally, we introduce a new set of states, which are tangent to the original set of continuous matrix product states. For the case of matrix product states, this construction has recently proven relevant in the development of new algorithms for studying time evolution and elementary excitations of quantum spin chains. We thus lay the foundation for similar developments for one-dimensional quantum fields.

The maximum open-circuit voltage $V_{\mathrm{OC}}$ of bulk-heterojunction solar cells is limited by the effective HOMO(donor)-LUMO(acceptor) gap of the photoactive absorber blend. We investigate blend layers comprising zinc-phthalocyanine (ZnPc) and the buckminster fullerene ${\mathrm{C}}_{60}$ with ultraviolet, x-ray, and inverse photoelectron spectroscopy. By varying the volume mixing ratio ZnPc:${\mathrm{C}}_{60}$ from 6:1 to 1:6, we observe a linear increase of the HOMO(ZnPc)-LUMO(${\mathrm{C}}_{60}$) gap by 0.25 eV. The trend in this gap correlates with the change in the charge transfer energy measured by Fourier-transform photocurrent spectroscopy as well as with the observed open-circuit voltage of solar cells containing ZnPc:${\mathrm{C}}_{60}$ as the photoactive absorber layer. Furthermore, the morphology of different ZnPc:${\mathrm{C}}_{60}$ blend layers is investigated by grazing-incidence x-ray diffraction. As physical origins for the changed energy levels, a suppressed crystallization of the ${\mathrm{C}}_{60}$ phase in the presence of donor molecules as well as concentration-dependent growth modes of the ZnPc phase are suggested.

Currents induce magnetization torques via spin-transfer when the spin angular momentum is conserved or via relativistic spin-orbit coupling. Beyond simple models, the relationship between material properties and spin-orbit torques is not known. Here, we present a novel phenomenology of current-induced torques that is valid for any strength of intrinsic spin-orbit coupling. In ${\mathrm{Pt}\left|\mathrm{Co}\right|\mathrm{AlO}}_x$, we demonstrate that the domain walls move in response to a novel relativistic dissipative torque that is dependent on the domain wall structure and that can be controlled via the Dzyaloshinskii-Moriya interaction. Unlike the nonrelativistic spin-transfer torque, the new torque can, together with the spin-Hall effect in the Pt layer, move domain walls by means of electric currents parallel to the walls.

An x-ray diffraction study reveals the valence-ordering structure in an intermediate-valence magnet YbPd with a CsCl structure. The valence of the Yb ions forms an incommensurate structure, characterized by the wave vector ($\pm$0.07 $\pm$0.07 1/2) below 130 K. At 105 K, the incommensurate structure turns into a commensurate structure, characterized by the wave vector (0 0 1/2). Based on the resonant x-ray diffraction spectra of the superlattice reflections, the valences of the Yb ions below 105 K are found to be 3$+$ and 2.6$+$. The origin of the long-wavelength modulation is discussed with the aid of an Ising model having next-nearest-neighbor interaction.

High pressure electrical resistivity and x-ray diffraction experiments have been performed on Fe single crystals. The crystallographic investigation provides direct evidence that in the martensitic $\text{bcc}\to \text{hcp}$ transition at 14 GPa the ${\left\{110\right\}}_{\text{bcc}}$ become the ${\left\{002\right\}}_{\text{hcp}}$ directions. During a pressure cycle, resistivity shows a broad hysteresis of 6.5 GPa, whereas superconductivity, observed between 13 and 31 GPa, remains unaffected. Upon increasing pressure an electronic instability, probably a quantum critical point, is observed at around 19 GPa and, close to this pressure, the superconducting $T_c$ and the isothermal resistivity ($0<T<300$ K) attain maximum values. In the superconducting pressure domain, the exponent $n=5/3$ of the temperature power law of resistivity and its prefactor, which mimics $T_c$, indicate that ferromagnetic fluctuations may provide the glue for the Cooper pairs, yielding unconventional superconductivity.

We use first-principles calculations to investigate the stability of biaxially strained Pnma perovskite CaMnO${}_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material properties can be engineered by application of strain through coherent heteroepitaxy in thin films. While it is usually assumed that such epitaxial strain is accommodated primarily by changes in intrinsic lattice constants, point defect formation is also a likely strain-relaxation mechanism. Our first-principles calculations of oxygen vacancy defect formation energy indeed show a strong strain dependence: We find that tensile strain lowers the formation energy, consistent with the established chemical expansion concept that oxygen deficiency increases the molar volume in oxides. In addition, we find that strain differentiates the formation energy for different lattice sites, suggesting its use as a route to engineering vacancy ordering in epitaxial thin films.

The ionic compound cesium chloride adopts a cubic crystal structure bearing the same name. However, ab initio electronic structure calculations based on density functional theory methods using generalized gradient approximation functionals do not predict that cesium chloride adopts this phase. In this paper we apply semiempirical methods (density functional theory plus a pairwise dispersion correction) to account for missing van der Waals interactions within cesium chloride. The $C$${}_6$ and $R$${}_0$ dispersion parameters for cesium are established within Grimme's DFT+D2 formalism. Inclusion of the dispersion corrections is found not only to improve the quality of structures in comparison to experiment for all cesium halides, but also leads to the correct prediction of the ground-state phase under ambient conditions.

The correlation between structural relaxation and the medium-range structures formed by icosahedral cluster packing in CuZr supercooled metallic glass-forming liquids was studied via molecular dynamics simulations. We find that compared to the amount of icosahedral clusters, the medium-range structures formed by icosahedral cluster packing play more important and controlling roles in the structural relaxation process of the supercooled liquids. The relaxation times of local structures depend exponentially on the connectivity of local structures. Despite the argument whether there is a specific connection between the static structure and dynamic property of glass formers in particle level, it does exist on larger length scale. Our results demonstrate that dynamical heterogeneity is indeed correlated with the medium-range static atomic structures in the supercooled glass-forming liquids.

We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in their high temperature paramagnetic state. It is based on a projection of the total magnetic energy of the system onto local pair clusters, allowing the interactions to vary independently as a response to their local environments. We demonstrate our method by deriving the distance dependent exchange interactions in vibrating crystalline CrN, a Ti${}_{0.5}$Cr${}_{0.5}$N solid solution as well as in amorphous CrN. Our method reveals strong local environment effects in all three systems. In the amorphous case we use the full set of exchange interactions in a search for the noncollinear magnetic ground state.

In strongly anisotropic quasi-two-dimensional (2D) metals, where the interlayer band width is less than the Landau level separation, the role of impurity scattering is enhanced by a magnetic field perpendicular to the conducting layers. This leads to a longitudinal magnetoresistance (MR) in contrast to the prediction of classical theory based on the constant-$\tau$ approximation. The MR has a square-root dependence $R_{zz}\left(B_z\right)$ in a strong field, being linear in the intermediate region. The crossover field allows to estimate the interlayer transfer integral or electron mean-free time. Longitudinal interlayer MR, being robust to the increase of temperature or long-range disorder, is easy for measurements and provides a useful tool to investigate the electronic structure of quasi-2D compounds.

Inelastic x-ray scattering is used to investigate charge-density wave (CDW) formation and the low-energy lattice dynamics of the underdoped high-temperature superconductor ortho-II YBa${}_2$Cu${}_3$O${}_{6.54}$. We find that, for a temperature $\sim 1/3$ of the CDW onset temperature ($\approx$155 K), the CDW order is static within the resolution of the experiment, that is the inverse lifetime is less than 0.3 meV. In the same temperature region, low-energy phonons near the ordering wave vector of the CDW show large increases in their linewidths. This contrasts with the usual behavior in CDW systems where the phonon anomalies are strongest near the CDW onset temperature.

The strength of the electron-phonon coupling parameter and its evolution throughout a solid's phase diagram often determines phenomena such as superconductivity, charge- and spin-density waves. Its experimental determination relies on the ability to distinguish thermally activated phonons from those emitted by conduction band electrons, which can be achieved in an elegant way by ultrafast techniques. Separating the electronic from the out-of-equilibrium lattice subsystems, we probed their reequilibration by monitoring the transient lattice temperature through femtosecond x-ray diffraction in La${}_{2-x}$Sr${}_x$CuO${}_4$ single crystals with $x=0.1$ and 0.21. The temperature dependence of the electron-phonon coupling is obtained experimentally and shows similar trends to what is expected from the ab initio calculated shape of the electronic density of states near the Fermi energy. This study evidences the important role of band effects in the electron-lattice interaction in solids, in particular, in superconductors.

The objective of this work is to describe the tunnel electron current in single-barrier magnetic tunnel junctions within an approach that goes beyond the single-band transport model. We propose a ballistic multichannel electron transport model that can explain the influence of in-plane lattice strain on the tunnel magnetoresistance as well as the asymmetric voltage behavior. We consider as an example single-crystal magnetic Fe(110) electrodes for Fe/insulator/Fe and Fe/insulator/La${}_{0.67}$Sr${}_{0.33}$MnO${}_3$ tunnel junctions, where the electronic band structures of Fe and La${}_{0.67}$Sr${}_{0.33}$MnO${}_3$ are derived by ab initio calculations.

By performing first-principles calculations, we systematically explore the effect of epitaxial strain on the structure and properties of multiferroic TbMnO${}_3$. We show that, although the unstrained bulk TbMnO${}_3$ displays a noncollinear antiferromagnetic spin order, TbMnO${}_3$ can be ferromagnetic under compressive strain, in agreement with the experimental results on TbMnO${}_3$ grown on SrTiO${}_3$. By increasing the tensile strain up to 5$\%$, we predict that TbMnO${}_3$ transforms into a multiferroic state with a large ferroelectric polarization, two orders of magnitude larger than that in the unstrained bulk, and with a relatively high Néel temperature $E$-type antiferromagnetic order. We also find that the ferroelectric domain and antiferromagnetic domain are interlocked with each other, thus an external electric field can switch the ferroelectric domain and the antiferromagnetic domain simultaneously. Our work demonstrates that strain engineering can be used to improve the multiferroic properties of TbMnO${}_3$.

A screened environment-dependent reactive empirical bond-order (SED-REBO) potential has been developed for large-scale molecular dynamics (MD) simulations of carbon materials. Based on the second-generation REBO potential developed by Brenner and co-workers [J. Phys.: Condens. Matter 14, 783 (2002)], the SED-REBO potential overcomes the deficiencies of the REBO potential, which arise from a short range of interatomic interactions and their abrupt switching off at the cutoff distance, by increasing the range of interatomic interactions and eliminating the explicit switching function while introducing a simple yet efficient screening function. The increased cutoff distance allows the inclusion of interactions critically important for the physically correct description of bond breaking and bond remaking. An analytic form of the attractive and repulsive pairwise terms was devised to automatically become zero at distances above the cutoff, thus, eliminating the need for the switching function. The screening function effectively screens off the second- and further-nearest-neighbor interactions for calculation of energy and forces in a smooth and continuous way for both compression and expansion. The pairwise attractive and repulsive terms were refitted within a wide range of interatomic distances to properly describe large compressions and expansions of diamond and graphene as well as their behavior near equilibrium. Good performances of the SED-REBO potential to describe bond-breaking processes at extreme tensile stresses are demonstrated in large-scale MD simulations of the nanoindentation of graphene membranes. A computationally efficient version of the SED-REBO potential is introduced for large-scale MD simulations of shock-wave compression in carbon materials. The SED-REBO potential is implemented as a module in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and is freely available.

Using Gaussian integral transform techniques borrowed from functional-integral field theory and the replica trick we derive a version of the coherent potential approximation (CPA) suited for describing (i) the diffusive (hopping) motion of classical particles in a random environment, and (ii) the vibrational properties of materials with spatially fluctuating elastic coefficients in topologically disordered materials. The effective medium in the present version of the CPA is not a lattice but a homogeneous and isotropic medium, representing an amorphous material on a mesoscopic scale. The transition from a frequency-independent to a frequency-dependent diffusivity (conductivity) is shown to correspond to the boson peak in the vibrational model. The anomalous regimes above the crossover are governed by a complex, frequency-dependent self-energy. The boson peak is shown to be stronger for non-Gaussian disorder than for Gaussian disorder. We demonstrate that the low-frequency nonanalyticity of the off-lattice version of the CPA leads to the correct long-time tails of the velocity autocorrelation function in the hopping problem and to low-frequency Rayleigh scattering in the wave problem. Furthermore we show that the present version of the CPA is capable of treating the percolative aspects of hopping transport adequately.

From the Aharonov-Bohm effect to general relativity, geometry plays a central role in modern physics. In quantum mechanics, many physical processes depend on the Berry curvature. However, recent advances in quantum information theory have highlighted the role of its symmetric counterpart, the quantum metric tensor. In this paper, we perform a detailed analysis of the ground state Riemannian geometry induced by the metric tensor, using the quantum $XY$ chain in a transverse field as our primary example. We focus on a particular geometric invariant, the Gaussian curvature, and show how both integrals of the curvature within a given phase and singularities of the curvature near phase transitions are protected by critical scaling theory. For cases where the curvature is integrable, we show that the integrated curvature provides a new geometric invariant, which like the Chern number characterizes individual phases of matter. For cases where the curvature is singular, we classify three types (integrable, conical, and curvature singularities) and detail situations where each type of singularity should arise. Finally, to connect this abstract geometry to experiment, we discuss three different methods for measuring the metric tensor: via integrating a properly weighted noise spectral function or by using leading-order responses of the work distribution to ramps and quenches in quantum many-body systems.

Voltages generated from inverse spin Hall and anisotropic magnetoresistance effects via spin pumping in ferromagnetic (F)/nonmagnetic (N) bilayers are investigated by means of a broadband ferromagnetic resonance approach. Varying the nonmagnetic layer thickness enables the determination of the spin diffusion length in Pd of 5.5 ± 0.5 nm. We also observe a systematic change of the voltage line shape when reversing the stacking order of the F/N bilayer, which is qualitatively consistent with expectations from spin Hall effects. However, even after independent calibration of the precession angle, systematic quantitative discrepancies in analyzing the data with spin Hall effects remain.