Inelastic spin excitations, as observed with a scanning tunneling microscope for Co/Co and Fe/Fe dimers on a Cu2N/Cu(100) surface, have been analyzed theoretically in this paper. In our approach, we use an extended ionic Hamiltonian for the magnetic atom that takes into account first, the role played by the first Hund rule in the atomic states, and second, the cotunneling processes associated with the atomic excitations and the tunneling conductance. This Hamiltonian is solved using the equation of motion method that yields the appropriate Green's functions allowing us to calculate the differential conductance, the inelastic atomic excitations, and possible Kondo resonances. We also analyze an ideal dimer with spin ½ in each atom and discuss the differences and similarities this model has with the Co-Co case.

Recently, solid state materials hosting pseudospin-1 quasiparticles have attracted a great deal of attention. In these materials, the energy band contains a pair of Dirac cones and a flatband through the connecting point of the cones. As the “caging” of carriers with a zero group velocity, the flatband itself has zero conductivity. However, in a nonequilibrium situation where a constant electric field is suddenly switched on, the flatband can enhance the resulting current in both the linear and nonlinear response regimes through distinct physical mechanisms. Using the ($2+1$)-dimensional pseudospin-1 Dirac-Weyl system as a concrete setting, we demonstrate that, in the weak field regime, the interband current is about twice larger than that for pseudospin-$\frac{1}{2}$ system due to the interplay between the flatband and the negative band, with the scaling behavior determined by the Kubo formula. In the strong field regime, the intraband current is $\sqrt{2}$ times larger than that in the pseudospin-$\frac{1}{2}$ system, due to the additional contribution from particles residing in the flatband. In this case, the current and field follow the scaling law associated with Landau-Zener tunneling. These results provide a better understanding of the role of the flatband in nonequilibrium transport and are experimentally testable using electronic or photonic systems.

The orbital basis is natural when one needs to calculate the effect of local interactions or to unravel the role of orbital physics in the response to external probes. In systems with nonsymmorphic point groups, such as the iron-based superconductors, we show that symmetries that emerge in observable response functions at certain wave vectors are absent from generalized susceptibilities calculated with tight-binding Hamiltonians in the orbital basis. Such symmetries are recovered only when the generalized susceptibilities are embeded back to the continuum using appropriate matrix elements between basis states. This is illustrated with the case of LiFeAs and is further clarified using a minimal tight-binding Hamiltonian with nonsymmorphic space group.

We present a Keldysh-based derivation of a formula, previously obtained by Oguri using the Matsubara formalism, for the linear conductance through a central, interacting region coupled to noninteracting fermionic leads. Our starting point is the well-known Meir-Wingreen formula for the current, whose derivative with respect to the source-drain voltage yields the conductance. We perform this derivative analytically by exploiting an exact flow equation from the functional renormalization group, which expresses the flow with respect to voltage of the self-energy in terms of the two-particle vertex. This yields a Keldysh-based formulation of Oguri's formula for the linear conductance, which facilitates applying it in the context of approximation schemes formulated in the Keldysh formalism. (Generalizing our approach to the nonlinear conductance is straightforward, but not pursued here.) We illustrate our linear conductance formula within the context of a model that has previously been shown to capture the essential physics of a quantum point contact in the regime of the 0.7 anomaly. The model involves a tight-binding chain with a one-dimensional potential barrier and onsite interactions, which we treat using second-order perturbation theory. We show that numerical costs can be reduced significantly by using a nonuniform lattice spacing, chosen such that the occurrence of artificial bound states close to the upper band edge is avoided.

The electron energy spectrum in monolayer-bilayer-monolayer and in bilayer-monolayer-bilayer graphene structures is investigated and the effects of a perpendicular magnetic field and electric bias are studied. Different types of monolayer-bilayer interfaces are considered as zigzag (ZZ) or armchair (AC) junctions which modify considerably the bulk Landau levels (LLs) when the spectra are plotted as a function of the center coordinate of the cyclotron orbit. Far away from the two interfaces, one obtains the well-known LLs for extended monolayer or bilayer graphene. The LL structure changes significantly at the two interfaces or junctions where the valley degeneracy is lifted for both types of junctions, especially when the distance between them is approximately equal to the magnetic length. Varying the nonuniform bias and the width of this junction-to-junction region in either structure strongly influence the resulting spectra. Significant differences exist between ZZ and AC junctions in both structures. The densities of states (DOSs) for unbiased structures are symmetric in energy whereas those for biased structures are asymmetric. An external bias creates interface LLs in the gaps between the LLs of the unbiased system in which the DOS can be quite small. Such a pattern of LLs can be probed by scanning tunneling microscopy.

Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density functional theory (DFT) yield widely varying results for the magnetic moment, in the range of $\mu =1.04–2.0{\mu }_B$. We present a multitool ab initio theoretical study of the same defect, using two simulation protocols for a defect in a crystal (cluster and periodic boundary conditions) and different DFT functionals—bare and hybrid DFT, mixing a fraction of the Hartree-Fock (HF) exchange. We find that due to the $\pi$ character of the Fermi-energy states of graphene, delocalized in the in-plane and localized in the out-of-plane direction, the inclusion of the HF exchange is crucial, and moreover, that defect-defect interactions are long-range and have to be carefully taken into account. Our main conclusions are two-fold. First, for a single isolated vacancy we can predict an integer magnetic moment $\mu =2{\mu }_B$. Second, we find that due to the specific symmetry of the graphene lattice, periodic arrays of single vacancies may provide interesting diffuse spin-spin interactions.

Using the nonequilibrium Green's function method, we consider heat transport in an insulating ferromagnetic spin chain model with spin-phonon interaction under an external magnetic field. Employing the Holstein-Primakoff transformation to the spin system, we treat the resulted magnon-phonon interaction within the self-consistent Born approximation. We find the magnon-phonon coupling can change qualitatively the magnon thermal conductance in the high-temperature regime. At a spectral mismatched ferromagnetic-normal insulator interface, we also find thermal rectification and negative differential thermal conductance due to the magnon-phonon interaction. We show that these effects can be effectively tuned by the external applied magnetic field, a convenient advantage absent in anharmonic phonon and electron-phonon systems studied before.

Strain-phonon coupling, in terms of the shift in phonon frequencies under biaxial strain, is studied by density functional theory calculations for 20 perovskite oxides strained in their (111) and (001) planes. While the strain-phonon coupling under (001) strain follows the established, intuitive trends, the response to (111) strain is more complex. Here we show that strain-phonon coupling under (111) strain can be rationalized in terms of the Goldschmidt tolerance factor and the formal cation oxidation states. The established trends for coupling between (111) strain and in-phase and out-of-phase octahedral rotational modes as well as polar modes provide guidelines for rational design of (111)-oriented perovskite thin films.

Quantum scars are enhancements of quantum probability density along classical periodic orbits. We study the recently discovered phenomenon of strong perturbation-induced quantum scarring in the two-dimensional harmonic oscillator exposed to a homogeneous magnetic field. We demonstrate that both the geometry and the orientation of the scars are fully controllable with a magnetic field and a focused perturbative potential, respectively. These properties may open a path into an experimental scheme to manipulate electric currents in nanostructures fabricated in a two-dimensional electron gas.

We show that time translation symmetry of a ring system with a macroscopic quantum ground state is broken by decoherence. In particular, we consider a ring-shaped incommensurate charge density wave (ICDW ring) threaded by a fluctuating magnetic flux: the Caldeira-Leggett model is used to model the fluctuating flux as a bath of harmonic oscillators. We show that the charge density expectation value of a quantized ICDW ring coupled to its environment oscillates periodically. The Hamiltonians considered in this model are time independent unlike “Floquet time crystals” considered recently. Our model forms a metastable quantum time crystal with a finite length in space and in time.

Topological crystalline insulator SnTe is a promising material for future spintronics applications because of the strong spin-orbit coupling and surface states protected by the mirror symmetry of the crystal. In this paper, using a high-quality epitaxial (001)-oriented Fe/SnTe/CdTe/ZnTe heterostructure grown on GaAs, we successfully observe the inverse spin Hall effect in SnTe induced by spin pumping, which is confirmed by detailed analyses of the dependence of the electromotive force on the microwave power, magnetic-field angle, and temperature. By a rough estimation, a relatively large spin Hall angle of ∼0.01 is obtained for bulk SnTe at room temperature. This large value may be partially caused by the surface states. Our result suggests that SnTe can be used for efficient spin-charge current conversion.

Magnetocaloric effect in the Haldane-gap $S=1$ spin-chain $\left[\mathrm{Ni}{\left({\mathrm{C}}_2{\mathrm{H}}_8{\mathrm{N}}_2\right)}_2{\mathrm{NO}}_2\right]({\mathrm{BF}}_4)$ was investigated at low temperatures $\left(k_{B}T\ll J\right)$ and magnetic fields up to nominally $0.1B_{\mathrm{sat}}$, where $J$ and $B_{\mathrm{sat}}$ denote an exchange interaction and saturation magnetic field, respectively. Magnetic entropy was found to scale as $exp(\mathrm{\Delta }/k_{B}T)$ in zero magnetic field and $T^{0.67}$ for $B=B_c$, in which the Haldane gap should be closed, in reasonable agreement with the theoretical predictions. The existence of the inverse magnetocaloric effect for $B<B_c$ was confirmed. The occurrence of normal magnetocaloric response at lowest temperatures and magnetic fields was attributed to $S=1/2$ degrees of freedom arising from the ends of chain segments.

The spin states at the surface of epitaxial thin films of hematite, both undoped and doped with 1% Ti, Sn, or Zn, respectively, were probed with x-ray magnetic linear dichroism (XMLD) spectroscopy. Morin transitions were observed for the undoped $(T_M\approx 200$ K) and Sn-doped $(T_M\approx 300$ K) cases, while Zn- and Ti-doped samples were always in the high- and low-temperature phases, respectively. In contrast to what has been reported for bulk hematite doped with the tetravalent ions ${\mathrm{Sn}}^{4+}$ and ${\mathrm{Ti}}^{4+}$, for which $T_M$ dramatically decreases, these dopants substantially increase $T_M$ in thin films, far exceeding the bulk values. The normalized Fe $L_{II}$-edge dichroism for $T<T_M$ does not strongly depend on doping or temperature, except for an apparent increase of the peak amplitudes for $T<100$ K. We observed magnetic field-induced inversions of the dichroism peaks. By applying a magnetic field of 6.5 T on the Ti-doped sample, a transition into the $T>T_M$ state was achieved. The temperature dependence of the critical field for the Sn-doped sample was characterized in detail. It was demonstrated the sample-to-sample variations of the Fe $L_{III}$-edge spectra were, for the most part, determined solely by the spin orientation state. Calculations of the polarization-dependent spectra based on a spin-multiplet model were in reasonable agreement with the experiment and showed a mixed excitation character of the peak structures.

Gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of ${\mathrm{Au}}_{1-x}{\mathrm{Fe}}_x$ alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: (1) an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and (2) a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near $x=0.19$, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below $x=0.19$, suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.

We investigate the nature of the superconducting (SC) state in curved nanostructures with Rashba spin-orbit coupling (RSOC). In bent nanostructures with inhomogeneous curvature we find a local enhancement or suppression of the SC order parameter, with the effect that can be tailored by tuning either the RSOC strength or the carrier density. Apart from the local SC spin-singlet amplitude control, the geometric curvature generates nontrivial textures of the spin-triplet pairs through a spatial variation of the $\vec{d}$ vector. By employing the representative case of an elliptical quantum ring, we demonstrate that the $\vec{d}$ vector strongly depends on the local curvature and it generally exhibits a three-dimensional profile whose winding is tied to that of the single electron spin in the normal state. Our findings unveil paths to manipulate the quantum structure of the SC state in RSOC nanostructures through their geometry.

An incommensurate phase refers to a solid state in which the period of a superstructure is incommensurable with its primitive unit cell. It was recently shown that an incommensurate phase, which displays a single chiral modulation of six domain variants, could be induced by applying an in-plane strain to a hexagonal manganite. Here we combine Landau theory description of thermodynamics and the phase-field method to investigate and understand the formation of the incommensurate phase in hexagonal manganites. It is shown that the equilibrium wavelength of the incommensurate phase is determined by both the temperature and the magnitude of the applied strain, and a temperature-strain phase diagram is constructed for graphically displaying the temperature and strain conditions for the stability of the incommensurate phase. Temporal evolution of domain structures reveals that the applied strain not only produces the force pulling the vortices and antivortices in opposite directions, but also results in the creation and annihilation of vortex-antivortex pairs.

We periodically kick a local region in a one-dimensional lattice and demonstrate, by studying wave packet dynamics, that the strength and the time period of the kicking can be used as tuning parameters to control the transmission probability across the region. Interestingly, we can tune the transmission to zero which is otherwise impossible to do in a time-independent system. We adapt the nonequilibrium Green's function method to take into account the effects of periodic driving; the results obtained by this method agree with those found by wave packet dynamics if the time period is small. We discover that Floquet bound states can exist in certain ranges of parameters; when the driving frequency is decreased, these states get delocalized and turn into resonances by mixing with the Floquet bulk states. We extend these results to incorporate the effects of local interactions at the driven site, and we find some interesting features in the transmission and the bound states.

We examine energy relaxation of nonequilibrium quasiparticles in “dirty” superconductors with the electron mean free path much shorter than the superconducting coherence length. Relaxation of low-energy nonequilibrium quasiparticles is dominated by phonon emission. We derive the corresponding collision integral and find the quasiparticle relaxation rate. The latter is sensitive to the breaking of time reversal symmetry (TRS) by a magnetic field (or magnetic impurities). As a concrete application of the developed theory, we address quasiparticle trapping by a vortex and a current-biased constriction. We show that trapping of hot quasiparticles may predominantly occur at distances from the vortex core, or the constriction, significantly exceeding the superconducting coherence length.