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Quantum adiabaticity is characterized by the evolution of a quantum system that remains close to an instantaneous eigenstate of a time-varying Hamiltonian, precluding transitions between eigenstates. Employing Floquet formalism, we rigorously establish two sufficient conditions that ensure quantum adiabaticity in periodically driven systems, applicable for time evolution of arbitrary length. Distinct from traditional conditions, the Floquet-based conditions are tight for certain specific parameter regimes, dispense with supplementary constraints, and suggest the possibility of adiabaticity at high frequencies. We provide three illustrative examples that compare and contrast the Floquet conditions with traditional ones., Comment: 11 pages, 2 figures

We present a quantum-mechanical generalization of the work penalty equation (Eq. (6) in Phys. Rev. Lett., 127, 190602 (2021)) with an alternative derivation.

We propose a logical qubit based on the Blume-Capel model: a higher spin generalization of the Ising chain and which allows for an on-site anisotropy preserving rotational invariance around the Ising axis. We show that such a spin-3/2 Blume-Capel model can also support localized Majorana bound states at the ends of the chain. Inspired by known braiding protocols of these Majorana bound states, upon appropriate manipulation of the system parameters, we demonstrate a set of universal gate operations which act on qubits encoded in the doubly degenerate ground states of the chain., Comment: 7 pages, 4 figures

Transition metal dichalcogenides (TMDCs), with their two-dimensional structures and sizable bandgaps, are good candidates for barrier materials in tunneling field-effect transistor (TFET) formed from atomic precision vertical stacks of graphene and insulating crystals of a few atomic layers in thickness. We report first-principles study of the electronic properties of the Graphene/WS$_2$/Graphene sandwich structure revealing strong interface effects on dielectric properties and predicting a high ON/OFF ratio with an appropriate WS$_2$ thickness and a suitable range of the gate voltage. Both the band spin-orbit coupling splitting and the dielectric constant of the WS$_2$ layer depend on its thickness when in contact with the graphene electrodes, indicating strong influence from graphene across the interfaces. The dielectric constant is significantly reduced from the bulk WS$_2$ value. The effective barrier height varies with WS$_2$ thickness and can be tuned by a gate voltage. These results are critical for future nanoelectronic device designs., Comment: 18 pages, 5 figures

We propose and demonstrate through first-principles calculation a new spin-dependent negative differential resistance (NDR) mechanism in magnetic tunnel junctions (MTJ) with cubic cation disordered crystals (CCDC) AlO$_x$ or Mg$_{1-x}$Al$_x$O as barrier materials. The CCDC is a class of insulators whose band gap can be changed by cation doping. The gap becomes arched in an ultrathin layer due to the space charge formed from metal-induced gap states. With an appropriate combination of an arched gap and a bias voltage, NDR can be produced in either spin channel. This mechanism is applicable to 2D and 3D ultrathin junctions with a sufficiently small band gap that forms a large space charge. It provides a new way of controlling the spin-dependent transport in spintronic devices by an electric field. A generalized Simmons formula for tunneling current through junction with an arched gap is derived to show the general conditions under which ultrathin junctions may exhibit NDR., Comment: 6 pages, 7 figures

When current flows through a magnetic tunnel junction (MTJ), there is spin accumulation at the electrode-barrier interfaces if the magnetic moments of the two ferromagnetic electrodes are not aligned. Here we report that such nonequilibrium spin accumulation generates its own characteristic low frequency noise (LFN). Past work viewed the LFN in MTJs as an equilibrium effect arising from resistance fluctuations ($S_R$) which a passively applied current ($I$) converts to measurable voltage fluctuations ($S_{V}=I^{2}S_{R}$). We treat the LFN associated with spin accumulation as a nonequilibrium effect, and find that the noise power can be fitted in terms of the spin-polarized current by $S_{I}f=aI\coth(\frac{I}{b})-ab$, resembling the form of the shot noise for a tunnel junction, but with current now taking the role of the bias voltage, and spin-flip probability taking the role of tunneling probability., Comment: 6 pages, 5 figures

Inelastic scattering and carrier capture by defects in semiconductors are the primary causes of hot-electron-mediated degradation of power devices, which holds up their commercial development. At the same time, carrier capture is a major issue in the performance of solar cells and light-emitting diodes. A theory of nonradiative inelastic scattering by defects, however, is non-existent, while the the- ory for carrier capture by defects has had a long and arduous history. Here we report the construction of a comprehensive theory of inelastic scattering by defects, with carrier capture being a special case. We distinguish between capture under thermal equilibrium conditions and capture under non-equilibrium conditions, e.g., in the presence of electrical current or hot carriers where carriers undergo scattering by defects and are described by a mean free path. In the thermal-equilibrium case, capture is mediated by a non-adiabatic perturbation Hamiltonian, originally identified by Huang and Rhys and by Kubo, which is equal to linear electron-phonon coupling to first order. In the non-equilibrium case, we demonstrate that the primary capture mechanism is within the Born-Oppenheimer approximation, with coupling to the defect potential inducing Franck-Condon electronic transitions, followed by multiphonon dissipation of the transition energy, while the non-adiabatic terms are of secondary importance. We report density-functional-theory calculations of the capture cross section for a prototype defect using the Projector-Augmented-Wave which allows us to employ all-electron wavefunctions. We adopt a Monte Carlo scheme to sample multiphonon configurations and obtain converged results. The theory and the results represent a foundation upon which to build engineering-level models for hot-electron degradation of power devices and the performance of solar cells and light-emitting diodes., Comment: 37 pages, 5 figures

We carry out a layer-by-layer investigation to understand electron transport across metal-insulator-metal junctions. Interfacial structures of junctions were studied and characterized using first-principles density functional theory within the generalized gradient approximation. We found that as a function of the number of crystal layers the calculated transmission coefficients of multilayer silicene junctions decay much slower than for BN-based junctions We revisited the semiclassical Boltzmann theory of electronic transport and applied to multilayer silicene and BN-based junctions. The calculated resistance in the high-transmission regime is smaller than that provided by the Landauer formula. As the thickness of the barrier increases, results from the Boltzmann and the Landauer formulae converge. We provide a upper limit in the transmission coefficient below which, the Landauer method becomes valid. Quantitatively, when the transmission coefficient is lower than $ \sim 0.05 $ per channel, the error introduced by the Landauer formula for calculating the resistance is negligible. In addition, we found that the resistance of a junction is not entirely determined by the averaged transmission, but also by the distribution of the transmission over the first Brillouin zone., Comment: 11 pages, 7 figures

Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a "side-contact" geometry which causes the current to flow perpendicular to the sheets within the device. Such geometry presents a challenge to first-principles transport methods. We solve this problem by implementing a plane-wave based multiple scattering theory for electron transport. This implementation improves the computational efficiency over the existing plane-wave transport code, scales better for parallelization over large number of nodes, and does not require the current direction to be along a lattice axis. As a first application, we calculate the tunneling current through a side-contact graphene junction formed by two separate graphene sheets with the edges overlapping each other. We find that transport properties of this junction depend strongly on the AA or AB stacking within the overlapping region as well as the vacuum gap between two graphene sheets. Such transport behaviors are explained in terms of carbon orbital orientation, hybridization, and delocalization as the geometry is varied., Comment: 16 pages, 8 figures

We provide conclusive experimental evidence that zero bias anomaly in the differential resistance of magnetic tunnel junctions (MTJs) is due to electron-electron interaction (EEI), clarifying a long standing issue. Magnon effect that caused confusion is now excluded by measuring at low temperatures down to 0.2 K and with reduced AC measurement voltages down to 0.06 mV. The normalized change of conductance is proportional to $\ln{(eV/k_{B}T)}$, consistent with the Altshuler-Aronov theory of tunneling that describes the reduction of density of states due to EEI, but inconsistent with magnetic impurity scattering. The slope of the $\ln{(eV/k_{B}T)}$ dependence is symmetry dependent: the slopes for P and AP states are different for coherent tunnel junctions with symmetry filtering, while nearly the same for those without symmetry filtering (amorphous barriers). This observation may be helpful for verifying symmetry preserved filtering in search of new coherent tunneling junctions, and for probing and separating electron Bloch states of different symmetries in other correlated systems., Comment: preprint, 22 pages, 7 figures, expanded introduction

We show that Friedel charge oscillation near an interface opens a gap at the Fermi energy for electrons with wave vectors perpendicular to the interface. If the Friedel gaps on two sides of the interface are different, a nonequlibrium effect - shifting of these gaps under bias - leads to asymmetric transport upon reversing the bias polarity. The predicted transport asymmetry is revealed by scanning tunneling potentiometry at monolayer-bilayer interfaces in epitaxial graphene on SiC (0001). This intriguing interfacial transport behavior opens a new avenue towards novel quantum functions such as quantum switching., Comment: accepted for publication in PRX

We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance of the two isomers vary dramatically, which suggests that this system has potential application as a molecular device. A detailed analysis of the band structure of the metal leads and the local density of states of the system reveals the mechanism of the switch., Comment: 11 pages, 4 figures

Organic spintronic devices have been appealing because of the long spin life time of the charge carriers in the organic materials and their low cost, flexibility and chemical diversity. In previous studies, the control of resistance of organic spin valves is generally achieved by the alignment of the magnetization directions of the two ferromagnetic electrodes, generating magnetoresistance.1 Here we employ a new knob to tune the resistance of organic spin valves by adding a thin ferroelectric interfacial layer between the ferromagnetic electrode and the organic spacer. We show that the resistance can be controlled by not only the spin alignment of the two ferromagnetic electrodes, but also by the electric polarization of the interfacial ferroelectric layer: the MR of the spin valve depends strongly on the history of the bias voltage which is correlated with the polarization of the ferroelectric layer; the MR even changes sign when the electric polarization of the ferroelectric layer is reversed. This new tunability can be understood in terms of the change of relative energy level alignment between ferromagnetic electrode and the organic spacer caused by the electric dipole moment of the ferroelectric layer. These findings enable active control of resistance using both electric and magnetic fields, opening up possibility for multi-state organic spin valves and shed light on the mechanism of the spin transport in organic spin valves.

Double-peaked Balmer lines have been observed in about 150 AGNs and were interpreted preferably as emission from relativistic accretion disks. In this paper, we report the discovery of extreme double-peaked lines in SDSS J0942+0900 and SDSS J1417+6141. The FWHM of the Halpha line ~40,600 km/s in the first object is almost twice as large as the broadest one previously known. By comparing the line profile with accretion disk models, we find that most of the line flux is emitted from a narrow annulus around 100Rg in SDSS J0942+0900, and from a disk of radii between 100 and 400Rg in SDSS J1417+6141. This is the first time that an accretion disk at radii below 100Rg can be directly probed through optical emission lines. A certain asymmetry in the disk is required for both objects. Another much weaker broad Halpha component (EW~20A, and FWHM 4000km/s) is also detected in both objects. Both objects show weak radio emission and strong high-ionization narrow lines., Comment: ApJ Letters accepted

Quantum-well (QW) states in {\it nonmagnetic} metal layers contained in magnetic multilayers are known to be important in spin-dependent transport, but the role of QW states in {\it magnetic} layers remains elusive. Here we identify the conditions and mechanisms for resonant tunneling through QW states in magnetic layers and determine candidate structures. We report first-principles calculations of spin-dependent transport in epitaxial Fe/MgO/FeO/Fe/Cr and Co/MgO/Fe/Cr tunnel junctions. We demonstrate the formation of sharp QW states in the Fe layer and show discrete conductance jumps as the QW states enter the transport window with increasing bias. At resonance, the current increases by one to two orders of magnitude. The tunneling magnetoresistance ratio is several times larger than in simple spin tunnel junctions and is positive (negative) for majority- (minority-) spin resonances, with a large asymmetry between positive and negative biases. The results can serve as the basis for novel spintronic devices., Comment: 4 figures in 5 eps files

By use of first-principles electronic structure calculations, we predict that the magnetoresistance of the bcc Co(100)/MgO(100)/bcc Co(100) and FeCo(100)/MgO(100)/FeCo(100) tunneling junctions can be several times larger than the very large magnetoresistance predicted for the Fe(100)/MgO(100)/Fe(100) system. The origin of this large magnetoresistance can be understood using simple physical arguments by considering the electrons at the Fermi energy travelling perpendicular to the interfaces. For the minority spins there is no state with $\Delta_1$ symmetry whereas for the majority spins there is only a $\Delta_1$ state. The $\Delta_1$ state decays much more slowly than the other states within the MgO barrier. In the absence of scattering which breaks the conservation of momentum parallel to the interfaces, the electrons travelling perpendicular to the interfaces undergo total reflection if the moments of the electrodes are anti-parallel. These arguments apply equally well to systems with other well ordered tunnel barriers and for which the most slowly decaying complex energy band in the barrier has $\Delta_1$ symmetry. Examples include systems with (100) layers constructed from Fe, bcc Co, or bcc FeCo electrodes and Ge, GaAs, or ZnSe barriers., Comment: 8 figure files in eps format

A general spin symmetry argument is proposed for spin currents in semiconductors. In particular, due to the symmetry with respect to spin polarization of the helicity eigenstates of the Luttinger Hamiltonian for a hole-doped semiconductor, the spin polarized flux from a single helicity eigenstate induced by an external electric field, is canceled exactly when all such contributions from eigenstates that are degenerate in energy are summed. Thus, the net spin current predicted by Murakami et al, Science 301, 1348 (2003), cannot be produced by such a Hamiltonian. Possible symmetry breaking mechanisms which may generate a spin current are discussed.

We consider electron transport in a nearly half-metallic ferromagnet, in which the minority spin electrons close to the band edge at the Fermi energy are Anderson-localized due to disorder. For the case of spin-flip scattering of the conduction electrons due to the absorption and emission of magnons, the Boltzmann equation is exactly soluble to the linear order. From this solution we calculate the temperature dependence of the resistivity due to single magnon processes at sufficiently low temperature, namely $k_BT\ll D/L^2$, where $L$ is the Anderson localization length and $D$ is the magnon stiffness. And depending on the details of the minority spin density of states at the Fermi level, we find a $T^{1.5}$ or $T^{2}$ scaling behavior for resistivity. Relevance to the doped perovskite manganite systems is discussed.