arXiv subjects

Martin Gmitra

Publications and source records attributed to Martin Gmitra.

At least 73 records · Page 4Linked to original sources

arXiv2015

Spin Transport in Hydrogenated Graphene

In this review we discuss the multifaceted problem of spin transport in hydrogenated graphene from a theoretical perspective. The current experimental findings suggest that hydrogenation can either increase or decrease spin lifetimes, which calls for clarification. We first discuss the spin-orbit coupling induced by local $σ-π$ re-hybridization and ${\bf sp}^{3}$ C-H defect formation together with the formation of a local magnetic moment. First-principles calculations of hydrogenated graphene unravel the strong interplay of spin-orbit and exchange couplings. The concept of magnetic scattering resonances, recently introduced \cite{Kochan2014} is revisited by describing the local magnetism through the self-consistent Hubbard model in the mean field approximation in the dilute limit, while spin relaxation lengths and transport times are computed using an efficient real space order N wavepacket propagation method. Typical spin lifetimes on the order of 1 nanosecond are obtained for 1 ppm of hydrogen impurities (corresponding to transport time about 50 ps), and the scaling of spin lifetimes with impurity density is described by the Elliott-Yafet mechanism. This reinforces the statement that magnetism is the origin of the substantial spin polarization loss in the ultraclean graphene limit.

cond-mat.mes-hall↗

arXiv2015

k.p theory for two-dimensional transition metal dichalcogenide semiconductors

We present $\mathbf{k}\cdotp\mathbf{p}$ Hamiltonians parametrised by {\it ab initio} density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the $K$, $Q$, $Γ$, and $M$ points of the hexagonal Brillouin zone) in atomic crystals of semiconducting monolayer transition metal dichalcogenides. We review the parametrisation of the essential parts of the $\mathbf{k}\cdotp\mathbf{p}$ Hamiltonians for MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, including the spin-splitting and spin-polarisation of the bands, and we discuss the vibrational properties of these materials. We then use $\mathbf{k}\cdotp\mathbf{p}$ theory to analyse optical transitions in two-dimensional transition metal dichalcogenides over a broad spectral range that covers the Van Hove singularities in the band structure (the $M$ points). We also discuss the visualisation of scanning tunnelling microscopy maps.

cond-mat.mes-hall↗

arXiv2015

Spin-orbit coupling in fluorinated graphene

We report on theoretical investigations of the spin-orbit coupling effects in fluorinated graphene. First-principles density functional calculations are performed for the dense and dilute adatom coverage limits. The dense limit is represented by the single-side semifluorinated graphene, which is a metal with spin-orbit splittings of about 10 meV. To simulate the effects of a single adatom, we also calculate the electronic structure of a $10 \times 10$ supercell, with one fluorine atom in the top position. Since this dilute limit is useful to study spin transport and spin relaxation, we also introduce a realistic effective hopping Hamiltonian, based on symmetry considerations, which describes the supercell bands around the Fermi level. We provide the Hamiltonian parameters which are best fits to the first-principles data. We demonstrate that, unlike for the case of hydrogen adatoms, fluorine's own spin-orbit coupling is the principal cause of the giant induced local spin-orbit coupling in graphene. The $sp^3$ hybridization induced transfer of spin-orbit coupling from graphene's $σ$ bonds, important for hydrogenated graphene, contributes much less. Furthermore, the magnitude of the induced spin-orbit coupling due to fluorine adatoms is about $1000$ times more than that of pristine graphene, and 10 times more than that of hydrogenated graphene. Also unlike hydrogen, the fluorine adatom is not a narrow resonant scatterer at the Dirac point. The resonant peak in the density of states of fluorinated graphene in the dilute limit lies 260 meV below the Dirac point. The peak is rather broad, about 300 meV, making the fluorine adatom only a weakly resonant scatterer.

cond-mat.mes-hall↗

arXiv2015

Graphene Spintronics

The isolation of graphene has triggered an avalanche of studies into the spin-dependent physical properties of this material, as well as graphene-based spintronic devices. Here we review the experimental and theoretical state-of-art concerning spin injection and transport, defect-induced magnetic moments, spin-orbit coupling and spin relaxation in graphene. Future research in graphene spintronics will need to address the development of applications such as spin transistors and spin logic devices, as well as exotic physical properties including topological states and proximity-induced phenomena in graphene and other 2D materials.

cond-mat.mes-hall↗

arXiv2014

Anisotropic optical properties of Fe/GaAs(001) nanolayers from first principles

We investigate the anisotropy of the optical properties of thin Fe films on GaAs(001) from first-principles calculations. Both intrinsic and magnetization-induced anisotropy are covered by studying the system in the presence of spin-orbit coupling and external magnetic fields. We use the linearized augmented plane wave method, as implemented in the WIEN2k density functional theory code, to show that the $C_{2v}$ symmetric anisotropy of the spin-orbit coupling fields at the Fe/GaAs(001) interface manifests itself in the corresponding anisotropy of the optical conductivity and the polar magneto-optical Kerr effect. While their magnetization-induced anisotropy is negligible, the intrinsic anisotropy of the optical properties is significant and reflects the underlying $C_{2v}$ symmetry of the Fe/GaAs(001) interface. This suggests that the effects of anisotropic spin-orbit coupling fields in experimentally relevant Fe/GaAs(001) slabs can be studied by purely optical means.

cond-mat.mes-hall↗

arXiv2013

Optical conductivity of hydrogenated graphene from first principles

We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave (LAPW) method, as implemented in the WIEN2k density functional theory code, to show that the hydrogen coverage strongly influences the complex optical conductivity and thus the optical properties, such as absorption, of hydrogenated graphene. We find that the optical conductivity of graphene in the infrared, visible, and ultraviolet range has different characteristic features depending on the degree of hydrogen coverage. This opens up new possibilities to tailor the optical properties of graphene by reversible hydrogenation, and to determine the hydrogen coverage of hydrogenated graphene samples in the experiment by contact-free optical absorption measurements.

cond-mat.mtrl-sci↗

arXiv2013

Spin relaxation mechanism in graphene: resonant scattering by magnetic impurities

It is proposed that the observed small (100 ps) spin relaxation time in graphene is due to resonant scattering by local magnetic moments. At resonances, magnetic moments behave as spin hot spots: the spin-flip scattering rates are as large as the spin-conserving ones, as long as the exchange interaction is greater than the resonance width. Smearing of the resonance peaks by the presence of electron-hole puddles gives quantitative agreement with experiment, for about 1 ppm of local moments. While the local moments can come from a variety of sources, we specifically focus on hydrogen adatoms. We perform first-principles supercell calculations and introduce an effective Hamiltonian to obtain realistic input parameters for our mechanism.

cond-mat.mes-hall↗

arXiv2013

Spin-orbit coupling in hydrogenated graphene

First-principles calculations of the spin-orbit coupling in graphene with hydrogen adatoms in dense and dilute limits are presented. The chemisorbed hydrogen induces a giant local enhancement of spin-orbit coupling due to $sp^3$ hybridization which depends strongly on the local lattice distortion. Guided by the reduced symmetry and the local structure of the induced dipole moments we use group theory to propose realistic minimal Hamiltonians that reproduce the relevant spin-orbit effects for both single-side semihydrogenated graphene (graphone) and for a single hydrogen adatom in a large supercell. The principal linear spin-orbit band splittings are driven by the breaking of the local pseudospin inversion symmetry and the emergence of spin flips on the same sublattice.

cond-mat.mes-hall↗

arXiv2013

Magnetic control of spin-orbit fields: a first-principles study of Fe/GaAs junctions

The microscopic structure of spin-orbit fields for the technologically important Fe/GaAs interface is uncovered from first principles. A symmetry based method allows to obtain the spin-orbit fields---both their magnitude and orientation---for a generic Bloch state, from the electronic band structure for any in-plane magnetization orientation. It is demonstrated that the spin-orbit fields depend not only on the electric field across the interface, but also surprisingly strongly on the Fe magnetization orientation, opening prospects for their magnetic control. These results give important clues in searching for spin-orbit transport and optical phenomena in ferromagnetic/nonmagnetic systems.

cond-mat.mes-hall↗

arXiv2012

Theory of spin-orbit coupling in bilayer graphene

Theory of spin-orbit coupling in bilayer graphene is presented. The electronic band structure of the AB bilayer in the presence of spin-orbit coupling and a transverse electric field is calculated from first-principles using the linearized augmented plane wave method implemented in the WIEN2k code. The first-principles results around the K points are fitted to a tight-binding model. The main conclusion is that the spin-orbit effects in bilayer graphene derive essentially from the single-layer spin-orbit coupling which comes almost solely from the d orbitals. The intrinsic spin-orbit splitting (anticrossing) around the K points is about 24μeV for the low-energy valence and conduction bands, which are closest to the Fermi level, similarly as in the single layer graphene. An applied transverse electric field breaks space inversion symmetry and leads to an extrinsic (also called Bychkov-Rashba) spin-orbit splitting. This splitting is usually linearly proportional to the electric field. The peculiarity of graphene bilayer is that the low-energy bands remain split by 24μeV independently of the applied external field. The electric field, instead, opens a semiconducting band gap separating these low-energy bands. The remaining two high-energy bands are spin-split in proportion to the electric field; the proportionality coefficient is given by the second intrinsic spin-orbit coupling, whose value is 20μeV. All the band-structure effects and their spin splittings can be explained by our tight-binding model, in which the spin-orbit Hamiltonian is derived from symmetry considerations. The magnitudes of intra- and interlayer couplings---their values are similar to the single-layer graphene ones---are determined by fitting to first-principles results.

cond-mat.mes-hall↗

arXiv2011

Theory of the ac spin-valve effect

The spin-valve complex magnetoimpedance of symmetric ferromagnet/normal metal/ferromagnet junctions is investigated within the drift-diffusion (standard) model of spin injection. The ac magnetoresistance---the real part difference of the impedances of the parallel and antiparallel magnetization configurations---exhibits an overall damped oscillatory behavior, as an interplay of the diffusion and spin relaxation times. In wide junctions the ac magnetoresistance oscillates between positive and negative values, reflecting resonant amplification and depletion of the spin accumulation, while the line shape for thin tunnel junctions is predicted to be purely Lorentzian. The ac spin-valve effect could be a technique to extract spin transport and spin relaxation parameters in the absence of a magnetic field and for a fixed sample size.

cond-mat.other↗

arXiv2009

Current-induced dynamics in non-collinear dual spin-valves

Spin-transfer torque and current induced spin dynamics in spin-valve nanopillars with the free magnetic layer located between two magnetic films of fixed magnetic moments is considered theoretically. The spin-transfer torque in the limit of diffusive spin transport is calculated as a function of magnetic configuration. It is shown that non-collinear magnetic configuration of the outermost magnetic layers has a strong influence on the spin torque and spin dynamics of the central free layer. Employing macrospin simulations we make some predictions on the free layer spin dynamics in spin valves composed of various magnetic layers. We also present a formula for critical current in non-collinear magnetic configurations, which shows that the magnitude of critical current can be several times smaller than that in typical single spin valves.

cond-mat.mes-hall↗

arXiv2009

Current-pulse-induced magnetic switching in standard and nonstandard spin-valves

Magnetization switching due to a current-pulse in symmetric and asymmetric spin valves is studied theoretically within the macrospin model. The switching process and the corresponding switching parameters are shown to depend significantly on the pulse duration and also on the interplay of the torques due to spin transfer and external magnetic field. This interplay leads to peculiar features in the corresponding phase diagram. These features in standard spin valves, where the spin transfer torque stabilizes one of the magnetic configurations (either parallel or antiparallel) and destabilizes the opposite one, differ from those in nonstandard (asymmetric) spin valves, where both collinear configurations are stable for one current orientation and unstable for the opposite one. Following this we propose a scheme of ultrafast current-induced switching in nonstandard spin valves, based on a sequence of two current pulses.

cond-mat.mes-hall↗

arXiv2007

The dynamical response to the node defect in thermally activated remagnetization of magnetic dot array

The influence of nonmagnetic central node defect on dynamical properties of regular square-shaped 5 x 5 segment of magnetic dot array under the thermal activation is investigated via computer simulations. Using stochastic Landau-Lifshitz-Gilbert equation we simulate hysteresis and relaxation processes. The remarkable quantitative and qualitative differences between magnetic dot arrays with nonmagnetic central node defect and magnetic dot arrays without defects have been found.

cond-mat.other↗

arXiv2005

A self-adjusted Monte Carlo simulation as model of financial markets with central regulation

Properties of the self-adjusted Monte Carlo algorithm applied to 2d Ising ferromagnet are studied numerically. The endogenous feedback form expressed in terms of the instant running averages is suggested in order to generate a biased random walk of the temperature that converges to criticality without an external tuning. The robustness of a stationary regime with respect to partial accessibility of the information is demonstrated. Several statistical and scaling aspects have been identified which allow to establish an alternative spin lattice model of the financial market. It turns out that our model alike model suggested by S. Bornholdt, Int. J. Mod. Phys. C {\bf 12} (2001) 667, may be described by Lévy-type stationary distribution of feedback variations with unique exponent $α_1 \sim 3.3$. However, the differences reflected by Hurst exponents suggest that resemblances between the studied models seem to be nontrivial.

cond-mat.stat-mech↗

arXiv2004

The self-organized multi-lattice Monte Carlo simulation

The self-organized Monte Carlo simulations of 2D Ising ferromagnet on the square lattice are performed. The essence of devised simulation method is the artificial dynamics consisting of the single-spin-flip algorithm of Metropolis supplemented by the random walk in the temperature space. The walk is biased to the critical region through the feedback equation utilizing the memory-based filtering recursion instantly estimating the energy cumulants. The simulations establish that the peak of the temperature probability density function is located nearly the pseudocritical temperature pertaining to canonical equilibrium. In order to eliminate the finite-size effects, the self-organized approach is extended to multi-lattice systems, where feedback is constructed from the pairs of the instantaneous running fourth-order cumulants of the magnetization. The replica-based simulations indicate that several properly chosen steady statistical distributions of the self-organized Monte Carlo systems resemble characteristics of the standard self-organized critical systems.

physics.comp-ph↗

arXiv2003

The magnetic reversal in dot arrays recognized by the self-organized adaptive neural network

The remagnetization dynamics of monolayer dot array superlattice XY 2-D spin model with dipole-dipole interactions is simulated. Within the proposed model of array, the square dots are described by the spatially modulated exchange-couplings. The dipole-dipole interactions are approximated by the hierarchical sums and spin dynamics is considered in regime of the Landau-Lifshitz equation. The simulation of reversal for $40 000$ spins exhibits formation of nonuniform intra-dot configurations with nonlinear wave/anti-wave pairs developed at intra-dot and inter-dot scales. Several geometric and parametric dependences are calculated and compared with oversimplified four-spin model of reversal. The role of initial conditions and the occurrence of coherent rotation mode is also investigated. The emphasis is on the classification of intra-dot or inter-dot (interfacial) magnetic configurations done by adaptive neural network with varying number of neurons.

cond-mat.dis-nn↗

arXiv2002

Neural network analysis of the magnetization reversal in magnetic dot arrays

We simulated the remagnetization dynamics of the ultra-dense and ultra-thin magnetic dot array system with dipole-dipole and exchange coupling interactions. Within the proposed 2D XY superlattice model, the square dots are modeled by the spatially modulated exchange-couplings. The dipole-dipole interactions were approximated by the hierarchical sums and dynamics was reduced to damping term of the Landau-Lifshitz-Gilbert equation. The simulation of 40 000 spin system leads to nonequilibrium nonuniform configurations with soliton-antisoliton pairs detected at intra-dot and inter-dot scales. The classification of intra-dot magnetic configurations was performed using the self-adaptive neural networks with varying number of neurons.

cond-mat.dis-nn↗