Steering Magnetic Skyrmions with Nonequilibrium Green's Functions

Magnetic skyrmions, topologically protected vortex-like configurations in spin textures, are of wide conceptual and practical appeal for quantum information technologies, notably in relation to the making of so-called race-track memory devices. Skyrmions can be created, steered and destroyed with magnetic fields and/or (spin) currents. Here we focus on the latter mechanism, analyzed via a microscopic treatment of the skyrmion-current interaction. The system we consider is an isolated skyrmion in a square-lattice cluster, interacting with electrons spins in a current-carrying quantum wire. For the theoretical description, we employ a quantum formulation of spin-dependent currents via nonequilibrium Green's functions (NEGF) within the generalized Kadanoff-Baym ansatz (GKBA). This is combined with a treatment of skyrmions based on classical localized spins, with the skyrmion motion described via Ehrenfest dynamics. With our mixed quantum-classical scheme, we assess how time-dependent currents can affect the skyrmion dynamics, and how this in turn depends on electron-electron and spin-orbit interactions in the wire. Our study shows the usefulness of a quantum-classical treatment of skyrmion steering via currents, as a way for example to validate/extract an effective, classical-only, description of skyrmion dynamics from a microscopic quantum modeling of the skyrmion-current interaction.Comment: 10 pages, 8 figures, contribution to the proceedings of "Progress in Nonequilibrium Green's Functions VII

Is Small Perfect? Size Limit to Defect Formation in Pyramidal Pt Nanocontacts

We report high resolution transmission electron microscopy and ab initio calculation results for the defect formation in Pt nanocontacts (NCs). Our results show that there is a size limit to the existence of twins (extended structural defects). Defects are always present but blocked away from the tip axes. The twins may act as scattering plane, influencing contact electron transmission for Pt NC at room temperature and Ag/Au NC at low temperature.Comment: 4 pages, 3 figure

Structure and screening in molecular and metallic hydrogen at high pressure

A variational wavefunction is used to express the (spin restricted) Hartree-Fock energy as reciprocal lattice sums for static lattice FCC monatomic hydrogen and diatomic Pa3 molecular hydrogen. In the monatomic phase the hydrogenic orbital range closely parallels the inverse Thomas-Fermi wavevector; the corresponding energy E has a minimum of -0.929 Ryd/electron at r sub s = 1.67. For the diatomic phase E(r sub s) is similar, but the constituent energies, screening, and bond length reflect a qualitative change in the nature of the solid at r sub s = 2.8. This change is interpreted in terms of a transition from protons as structural units (at high density) to weakly interacting models (at low density). Insensitivity of the total energy to a rapid fall in the bond length suggests association with the rotational transition where the rapid molecular orientations characteristic of high pressures disappear and the molecules rotate freely at low pressure

Tunable Charge and Spin Seebeck Effects in Magnetic Molecular Junctions

We study the charge and spin Seebeck effects in a spin-1 molecular junction as a function of temperature (T), applied magnetic field (H), and magnetic anisotropy (D) using Wilson's numerical renormalization group. A hard-axis magnetic anisotropy produces a large enhancement of the charge Seebeck coefficient Sc (\sim k_B/|e|) whose value only depends on the residual interaction between quasiparticles in the low temperature Fermi-liquid regime. In the underscreened spin-1 Kondo regime, the high sensitivity of the system to magnetic fields makes it possible to observe a sizable value for the spin Seebeck coefficient even for magnetic fields much smaller than the Kondo temperature. Similar effects can be obtain in C60 junctions where the control parameter is the gap between a singlet and a triplet molecular state.Comment: 5 pages, 4 figure

Flavor-twisted boundary condition for simulations of quantum many-body systems

We present an approximative simulation method for quantum many-body systems based on coarse graining the space of the momentum transferred between interacting particles, which leads to effective Hamiltonians of reduced size with the flavor-twisted boundary condition. A rapid, accurate, and fast convergent computation of the ground-state energy is demonstrated on the spin-1/2 quantum antiferromagnet of any dimension by employing only two sites. The method is expected to be useful for future simulations and quick estimates on other strongly correlated systems.Comment: 6 pages, 2 figure

Lattice Green's function for crystals containing a planar interface

Flexible boundary condition methods couple an isolated defect to a harmonically responding medium through the bulk lattice Green's function; in the case of an interface, interfacial lattice Green's functions. We present a method to compute the lattice Green's function for a planar interface with arbitrary atomic interactions suited for the study of line defect/interface interactions. The interface is coupled to two different semi-infinite bulk regions, and the Green's function for interface-interface, bulk-interface and bulk-bulk interactions are computed individually. The elastic bicrystal Green's function and the bulk lattice Green's function give the interaction between bulk regions. We make use of partial Fourier transforms to treat in-plane periodicity. Direct inversion of the force constant matrix in the partial Fourier space provides the interface terms. The general method makes no assumptions about the atomic interactions or crystal orientations. We simulate a screw dislocation interacting with a $(10\bar{1}2)$ twin boundary in Ti using flexible boundary conditions and compare with traditional fixed boundary conditions results. Flexible boundary conditions give the correct core structure with significantly less atoms required to relax by energy minimization. This highlights the applicability of flexible boundary conditions methods to modeling defect/interface interactions by \textit{ab initio} methods

Thermal diffuse X-ray scattering in simple metals

Calculations are reported for the ionic structure factor and X-ray scattering cross section of sodium (at T=0 K and 90 K) and lithium (both isotopes at T=0 K) within the harmonic approximation. An evaluation of the appropriate displacement- displacement correlation function by the special point method circumvents the need for a multiphonon expansion. In the case of sodium, the structure in the one-phonon scattering was straightforwardly accounted for, and an approximate expansion was obtained for all multiphonon scattering. By treating core and conduction electrons on an equal footing, it is shown that information on the conduction electron system is present in the forward scattering component. In lithium the one-phonon cross section at small angles aids in the determination of the effective electron-ion interaction

Monte Carlo simulations of Rb2MnF4{\rm Rb_2MnF_4}, a classical Heisenberg antiferromagnet in two-dimensions with dipolar interaction

We study the phase diagram of a quasi-two dimensional magnetic system ${\rm Rb_2MnF_4}$ with Monte Carlo simulations of a classical Heisenberg spin Hamiltonian which includes the dipolar interactions between ${\rm Mn}^{2+}$ spins. Our simulations reveal an Ising-like antiferromagnetic phase at low magnetic fields and an XY phase at high magnetic fields. The boundary between Ising and XY phases is analyzed with a recently proposed finite size scaling technique and found to be consistent with a bicritical point at T=0. We discuss the computational techniques used to handle the weak dipolar interaction and the difference between our phase diagram and the experimental results.Comment: 13 pages 18 figure

A comprehensive study of electric, thermoelectric and thermal conductivities of Graphene with short range unitary and charged impurities

Motivated by the experimental measurement of electrical and hall conductivity, thermopower and Nernst effect, we calculate the longitudinal and transverse electrical and heat transport in graphene in the presence of unitary scatterers as well as charged impurities. The temperature and carrier density dependence in this system display a number of anomalous features that arise due to the relativistic nature of the low energy fermionic degrees of freedom. We derive the properties in detail including the effect of unitary and charged impurities self-consistently, and present tables giving the analytic expressions for all the transport properties in the limit of small and large temperature compared to the chemical potential and the scattering rates. We compare our results with the available experimental data. While the qualitative variations with temperature and density of carriers or chemical potential of all transport properties can be reproduced, we find that a given set of parameters of the impurities fits the Hall conductivity, Thermopower and the Nernst effect quantitatively but cannot fit the conductivity quantitatively. On the other hand a single set of parameters for scattering from Coulomb impurities fits conductivity, hall resistance and thermopower but not Nernst