Search

Quantum transport studies of spin-dependent phenomena in solids commonly employ the Kubo or Keldysh formulas for the steady-state density matrix in the linear-response regime. Its trace with operators of interest -- such as, spin density, spin current density or spin torque -- gives expectation values of experimentally accessible observables. For such local quantities, these formulas require summing over the manifolds of {\em both} Fermi-surface and Fermi-sea quantum states. However, debates have been raging in the literature about vastly different physics the two formulations can apparently produce, even when applied to the same system. Here, we revisit this problem using a testbed of infinite-size graphene with proximity-induced spin-orbit and magnetic exchange effects. By splitting this system into semi-infinite leads and central active region, in the spirit of Landauer two-terminal setup for quantum transport, we prove the {\em numerically exact equivalence} of the Kubo and Keldysh approaches via the computation of spin Hall current density and spin-orbit torque in both clean and disordered limits. The key to reconciling the two approaches are the numerical frameworks we develop for: ({\em i}) evaluation of Kubo(-Bastin) formula for a system attached to semi-infinite leads, which ensure continuous energy spectrum and evade the need for phenomenological broadening in prior calculations; and ({\em ii}) proper evaluation of Fermi-sea term in the Keldysh approach, which {\em must} include the voltage drop across the central active region even if it is disorder free., Comment: 9 pages, 3 figures, 111 references

The structural and electronic properties of the CaMnGe$_2$O$_6$ and SrMnGe$_2$O$_6$ clinopyroxene systems have been investigated by means of perturbed angular correlation (PAC) measurements, performed at ISOLDE, combined with $ab-initio$ electronic structure calculations within the density functional theory (DFT) framework. The partial density of states (PDOS) of the CaMnGe$_2$O$_6$ and SrMnGe$_2$O$_6$ stable compounds has been determined, and it has been observed that the requirement of including an on-site Hubbard-$U$ potential was necessary in order to describe the highly correlated Mn $3d$-states. By considering $U_{eff}$=4 eV, we obtained a band gap width of 1.82 eV and 1.70 eV, for the CaMnGe$_2$O$_6$ and SrMnGe$_2$O$_6$, respectively. Combining electric field gradient (EFG) first principles calculations, using a supercell scheme, with experimental PAC results, we were able to infer that the Cd probe can replace either the $A$ (Ca, Sr) or the Mn sites in the crystalline structures. We also showed that Cd substitution is expected to lead to a reduction in the width of the band gap in these systems, evidencing opportunities for potential band-gap engineering.

Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase in $Ca_3Ti_2O_7$, a hybrid improper ferroelectric. This procedure explores the unique features of a local probe environment approach by monitoring the evolution of the electric field gradient tensor at the calcium sites. The local environments, observed above 1057 K, confirm a structural phase transition from the $A2_1am$ symmetry to an orthorhombic $Acaa$ symmetry in the $Ca_3Ti_2O_7$ crystal lattice, disagreeing with the frequently reported avalanche structural transition from the polar $A2_1am$ phase to the aristotype $I4/mmm$ phase. Moreover, the EFG temperature dependency, within the $A2_1am$ temperature stability, is shown to be sensitive to the recently proposed $Ca_3Ti_2O_7$ ferroelectric polarization decrease within the 500-800~K temperature range.

Machine-learning techniques, namely deep convolutional neural networks, are pivotal for image-based identification of biological species in many Citizen Science platforms. However, the construction of critically sized and sampled datasets to train the networks and the choice of the network architectures itself remains little documented and, therefore, does not lend itself to be easily replicated. In this paper, we develop a streamlined methodology for building datasets for biological taxa from publicly available research-grade datasets and for deriving models from these datasets using off-the-shelf deep convolutional neural networks such as those provided by Google's AutoML Vision cloud service. Our case study is the Portuguese native flora, anchored in a high-quality dataset, provided by the Sociedade Portuguesa de Bot\^anica, scaled up by adding sampled data from iNaturalist, Pl@ntNet, and Observation.org. We find that with a careful dataset design, off-the-shelf machine-learning cloud services produce accurate models with relatively little effort that rival those provided by state-of-the-art citizen science platforms. The best model we derived, dubbed Floralens, has been integrated into the public website of Project Biolens, where we gather models for other taxa as well. The dataset used to train the model and its namesake is publicly available on Zenodo.

Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic propagation to Anderson localization, contingent on the system's effective coherence length. Between the extended and localized phases lies a diffusive crossover in which the charge conductivity is properly defined. The numerical observation of this regime has remained elusive because it requires fully coherent transport to be simulated in systems whose dimensions are sufficiently large to meaningfully split the mean-free path and localization length scales. To address this challenge, we employed a novel linear scaling time-resolved approach that enabled us to derive the dc-transport characteristics and observe the three expected 2D transport regimes - ballistic, diffusive, and localized., Comment: 25 pages, 9 figures

This study analyzes Io's thermally detected volcanic outbursts and mini-outbursts, generally called bright transient eruptions. We examine their evolving characteristics over the history of outburst observations between the Voyager flybys in 1978 and 2022. We catalog, compare, and interpret the data of these bright transient eruptions from several spacecraft flybys and numerous ground-based observation campaigns. To test the spatiotemporal behavior of these events, we compare them to a population of randomly spaced, stochastic events with an equal likelihood of occurrence anywhere on Io's surface. We find that the aggregate of all outbursts is consistent with a random distribution across Io, whereas mini-outbursts strongly prefer the trailing hemisphere (180 to 360 W). On shorter timescales, however, outbursts show a significant change in spatiotemporal behavior before and after the year 2012. Outbursts from 1995 to 2007 favor the northern leading hemisphere, while outbursts from 2013 to 2021 favor the southern trailing hemisphere. These temporally separated clusters of outbursts are remarkably similar to Io's two primary mountainous regions, indicating that outbursts may be related to mountain-forming activity. These trends show how bright transient eruptions are distinct from Io's other forms of volcanism. These could be essential constraints to assess models of Io's interior heat transport between tidal generation and volcanic distribution.

The Kubo formula is a cornerstone in our understanding of near-equilibrium transport phenomena. While conceptually elegant, the application of Kubo's linear-response theory to interesting problems is hindered by the need for algorithms that are accurate and scalable to large lattice sizes beyond one spatial dimension. Here, we propose a general framework to numerically study large systems, which combines the spectral accuracy of Chebyshev expansions with the efficiency of divide-and-conquer methods. We use the hybrid algorithm to calculate the two-terminal conductance and the bulk conductivity tensor of 2D lattice models with over $10^7$ sites. By efficiently sampling the microscopic information contained in billions of Chebyshev moments, the algorithm is able to accurately resolve the linear-response properties of complex systems in the presence of quenched disorder. Our results lay the groundwork for future studies of transport phenomena in previously inaccessible regimes., Comment: 9 pages, 3 figures

We present an \textit{ab-initio} study of the quasi-2D layered perovskite Sr$_3$Hf$_2$O$_7$ com\-pound, performed within the framework of the Density Functional Theory and lattice dynamics analysis. At high temperatures, this compound takes a \textit{I4/mmm} centrosym\-met\-ric structure (S.G. n. 139); as the temperature is lowered, the symmetry is broken into other intermediate polymorphs before reaching the ground state structure, which is the \textit{Cmc2$_1$} ferroelectric phase (S.G. n. 36). One of these intermediate polymorphs is the \textit{Ccce} structural phase (S.G. n. 68). Additionally, we have probed the \textit{C2/c} system (S.G n. 15), which was obtained by following the atomic displacements corresponding to the eigenvectors of the imaginary frequency mode localized at the $\mathbf{\Gamma}$-point of the \textit{Ccce} phase. By observing the enthalpies at low pressures, we found that the \textit{Cmc2$_1$} phase is thermodynamically the most stable. Our results show that the \textit{I4/mmm} and \textit{C2/c} phases never stabilize in the 0-20 GPa range of pressure values. On the other hand, the \textit{Ccce} phase becomes energetically more stable at around 17 GPa, surpassing the \textit{Cmc2$_1$} structure. By considering the effect of entropy and the constant-volume free energies, we observe that the \textit{Cmc2$_1$} polymorph is energetically the most stable phase at low temperature; however, at 350 K the \textit{Ccce} system becomes the most stable. By probing the volume-dependent free energies at 19 GPa, we see that \textit{Ccce} is always the most stable phase between the two structures and also throughout the studied temperature range. When analyzing the phonon dispersion frequencies, we conclude that the \textit{Ccce} system becomes dynamically stable only around 19-20 GPa, and that the \textit{Cmc2$_1$} phase, is metastable up to 30 GPa., Comment: 32 pages, 11 figures

We perform Monte-Carlo measurements of two and three point functions of charged operators in the critical O(2) model in 3 dimensions. Our results are compatible with the predictions of the large charge superfluid effective field theory. To obtain reliable measurements for large values of the charge, we improved the Worm algorithm and devised a measurement scheme which mitigates the uncertainties due to lattice and finite size effects., Comment: 16 pages, 12 figures. v2: Improved finite size scaling. v3: Added comparison between Monte Carlo updates

Van der Waals (vdW) heterostructures combining layered ferromagnets and other two-dimensional (2D) crystals are promising building blocks for the realization of ultra-compact devices with integrated magnetic, electronic and optical functionalities. Their implementation in various technologies depends strongly on the development of a bottom-up scalable synthesis approach allowing to realize highly uniform heterostructures with well-defined interfaces between different 2D layered materials. It also requires that each material component of the heterostructure remains functional, which ideally includes ferromagnetic order above room temperature for 2D ferromagnets. Here, we demonstrate large-area growth of Fe$_{5-x}$GeTe$_{2}$/graphene heterostructures achieved by vdW epitaxy of Fe$_{5-x}$GeTe$_{2}$ on epitaxial graphene. Structural characterization confirmed the realization of a continuous vdW heterostructure film with a sharp interface between Fe$_{5-x}$GeTe$_{2}$ and graphene. Magnetic and transport studies revealed that the ferromagnetic order persists well above 300 K with a perpendicular magnetic anisotropy. In addition, epitaxial graphene on SiC(0001) continues to exhibit a high electronic quality. These results represent an important advance beyond non-scalable flake exfoliation and stacking methods, thus marking a crucial step toward the implementation of ferromagnetic 2D materials in practical applications.

Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been extensively researched, including recent studies on synthesizing h-BN on graphene/SiC(0001) templates. These studies suggest that h-BN encapsulation could occur in addition to vdW epitaxy. This work presents theoretical research on G/h-BN heterostructures on SiC(0001) with a carbon buffer layer. The results show an energetic preference for h-BN encapsulation below a single layer of graphene: G/h-BN/SiC in bilayer systems and G/h-BN/G/SiC in trilayer systems. Electronic structure calculations reveal that the linear energy band dispersion of graphene is maintained in bilayer systems but with Dirac points at different energy positions due to the varied electron doping level of graphene. In trilayer systems, the doping level of graphene also depends on the stacking order. The electronic band structure of G/h-BN/G/SiC features two Dirac points below the Fermi level but with different energies. Less stable systems like G/G/h-BN/ and h-BN/G/G/SiC display parabolic bands near the Fermi level. Additional structural characterizations were performed based on simulations of C-1s core-level-shift (CLS) and carbon K-edge X-ray absorption near-edge spectroscopy (XANES) to aid future experimental spectroscopy in these graphene/h-BN vdW systems., Comment: 11 pages, 10 figures

Gait disabilities are among the most frequent worldwide. Their treatment relies on rehabilitation therapies, in which smart walkers are being introduced to empower the user's recovery and autonomy, while reducing the clinicians effort. For that, these should be able to decode human motion and needs, as early as possible. Current walkers decode motion intention using information of wearable or embedded sensors, namely inertial units, force and hall sensors, and lasers, whose main limitations imply an expensive solution or hinder the perception of human movement. Smart walkers commonly lack a seamless human-robot interaction, which intuitively understands human motions. A contactless approach is proposed in this work, addressing human motion decoding as an early action recognition/detection problematic, using RGB-D cameras. We studied different deep learning-based algorithms, organised in three different approaches, to process lower body RGB-D video sequences, recorded from an embedded camera of a smart walker, and classify them into 4 classes (stop, walk, turn right/left). A custom dataset involving 15 healthy participants walking with the device was acquired and prepared, resulting in 28800 balanced RGB-D frames, to train and evaluate the deep networks. The best results were attained by a convolutional neural network with a channel attention mechanism, reaching accuracy values of 99.61% and above 93%, for offline early detection/recognition and trial simulations, respectively. Following the hypothesis that human lower body features encode prominent information, fostering a more robust prediction towards real-time applications, the algorithm focus was also evaluated using Dice metric, leading to values slightly higher than 30%. Promising results were attained for early action detection as a human motion decoding strategy, with enhancements in the focus of the proposed architectures.

It has long been known that quantum particles moving in a periodic lattice and subject to a constant force field undergo an oscillatory motion that is referred to as Bloch Oscillations (BOs). However, it is also known that, under quite general conditions, a biased mesoscopic system connected to leads should settle in a steady-state regime characterized by a constant electric current (described by the Landauer formula). Since both effects are driven by a constant field, these two quantum transport phenomena appear to be at odds with each other. Here, we solve this apparent contradiction by theoretically demonstrating that BOs can actually be observed in biased two-terminal mesoscopic devices as a transient phenomenon, which relaxes for long times to a steady-state current that agrees with the Landauer formula. Furthermore, we also combine analytical and numerical time-evolution results for a one-dimensional tight-binding model of a biased two-terminal mesoscopic system, in order to characterize the decay times of the transient BOs and establish the conditions under which they can occur., Comment: 13 pages + 12 Figures. Submitted to Physical Reviews B (PRB)

Using the nascent concept of quantum spin-transfer torque [A. Zholud et al., Phys. Rev. Lett. {\bf 119}, 257201 (2017); M. D. Petrovi\'{c} {\em et al.}, Phys. Rev. X {\bf 11}, 021062 (2021)], we demonstrate that a current pulse can be harnessed to entangle quantum localized spins of two spatially separated ferromagnets (FMs) which are initially unentangled. The envisaged setup comprises a spin-polarizer (FM$_p$) and a spin-analyzer (FM$_a$) FM layers separated by normal metal (NM) spacer. The injection of a current pulse into the device leads to a time-dependent superposition of many-body states characterized by a high degree of entanglement between the spin degrees of freedom of the two distant FM layers. The non-equilibrium dynamics are due to the transfer of spin angular momentum from itinerant electrons to the localized spins via a quantum spin-torque mechanism that remains active even for {\em collinear but antiparallel} arrangements of the FM$_p$ and FM$_a$ magnetizations (a situation in which the conventional spin-torque is absent). We quantify the mixed-state entanglement generated between the FM layers by tracking the time-evolution of the full density matrix and analyzing the build-up of the mutual logarithmic negativity over time. The effect of decoherence and dissipation in the FM layers due to coupling to bosonic baths at finite temperature, the use of multi-electron current pulses and the dependence on the number of spins are also considered in an effort to ascertain the robustness of our predictions under realistic conditions. Finally, we propose a ``current-pump/X-ray-probe'' scheme, utilizing ultrafast X-ray spectroscopy, that can witness nonequilibrium and transient entanglement of the FM layers by extracting its time-dependent quantum Fisher information., Comment: 15 pages, 7 figures, new quantum master equations for open quantum spin system employed; supplemental movie available from this https://wiki.physics.udel.edu/qttg/Publications

We present the first theoretical study of transport properties of Weyl semimetals with point defects. Focusing on a class of time-reversal symmetric Weyl lattice models, we show that dilute lattice vacancies induce a finite density of quasi-localized states at and near the nodal energy, causing strong modifications to the low-energy spectrum. This generates novel transport effects, namely (i) an oscillatory behaviour of the dc-conductivity with the charge carrier density in the absence of magnetic fields, and (ii) a plateau-shaped dissipative optical response for photon frequencies below the inter-band threshold, $E_{F}\!\lesssim\!\hbar\omega\!\lesssim\!2E_{F}$.Our results provide a path to engineer unconventional quantum transport effects in Weyl semimetals by means of common point defects., Comment: 6 pages + 1 page of Supplementary Material; 4 + 2 Figures. Slight Changes Relative to V1

The electronic structure of a cubic $\mathcal{T}$-symmetric Weyl semimetal is analysed in the presence of atomic-sized vacancy defects. Isolated vacancies are shown to generate nodal bound states with $r^{{\scriptscriptstyle -2}}$ asymptotic tails, even when immersed in a weakly disordered environment. These states show up as a significantly enhanced nodal density of states which, as the concentration of defects is increased, reshapes into a nodal peak that is broadened by inter-vacancy hybridisation into a comb of satellite resonances at finite energies. Our results establish point defects as a crucial source of elastic scattering that leads to nontrivial modifications in the electronic structure of Weyl semimetals., Comment: 11 pages, 10 figures. Title Change and Text Adaptation Relative to V3

Edge magnetism in zigzag transition metal dichalcogenide nanoribbons is studied using a three-band tight-binding model with local electron-electron interactions. Both mean field theory and the unbiased, numerically exact determinant quantum Monte Carlo method are applied. Depending on the edge filling, mean field theory predicts different phases: gapped spin dimer and antiferromagnetic phases appear for two specific fillings, with a tendency towards metallic edge-ferromagnetism away from those fillings. Determinant quantum Monte Carlo simulations confirm the stability of the antiferromagnetic gapped phase at the same edge filling as mean field theory, despite being sign-problematic for other fillings. The obtained results point to edge filling as yet another key ingredient to understand the observed magnetism in nanosheets. Moreover, the filling dependent edge magnetism gives rise to spin-polarized edge currents in zigzag nanoribbons which could be tuned through a back gate voltage, with possible applications to spintronics., Comment: 14 pages, 14 figures

Near-bandgap photoemission spectroscopy experiments were performed on p-GaN and p-InGaN/GaN photocathodes activated to negative electron affinity. The photoemission quantum yield of the InGaN samples drops by more than one order of magnitude when the temperature is decreased while it remains constant on the GaN sample. This indicates a freezing of photoelectron transport in p-InGaN that we attribute to electron localization in the fluctuating potential induced by the alloy disorder. This interpretation is confirmed by the disappearence at low temperature of the peak in the photoemission spectrum that corresponds to the contribution of the photoelectrons relaxed at the bottom of the InGaN conduction band.