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Simulations of Nanowire Transistors: Atomistic vs. Effective Mass Models

The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic model for calculation of the transport properties of the transistors. The dispersion is self consistently computed with a 2D Poisson solution for the electrostatic potential in the cross section of the wire. The effective mass of the nanowire changes significantly from the bulk value under strong quantization, and effects such as valley splitting strongly lift the degeneracies of the valleys. These effects are pronounced even further under filling of the lattice with charge. The effective mass approximation is in good agreement with the tight binding model in terms of current-voltage characteristics only in certain cases. In general, for small diameter wires, the effective mass approximation fails.

cond-mat.mtrl-sci↗

Crystal Plasticity for Dynamic Loading at High Pressures and Strains

A crystal plasticity theory was developed for use in simulations of dynamic loading at high pressures and strain rates. At pressures of the order of the bulk modulus, compressions o(100%) may be induced. At strain rates o(10^9)/s or higher, elastic strains may reach o(10%), which may change the orientation of the slip systems significantly with respect to the stress field. Elastic strain rather than stress was used in defining the local state, providing a more direct connection with electronic structure predictions and consistency with the treatment of compression in initial value problems in continuum dynamics. Plastic flow was treated through explicit slip systems, with flow on each system taken to occur by thermally-activated random jumps biased by the resolved stress. Compared with simple Arrhenius rates, the biased random jumps caused significant differences in plastic strain rate as a function of temperature and pressure, and provided a seamless transition to the ultimate theoretical strength of the material. The behavior of the theory was investigated for matter with approximate properties for Ta, demonstrating the importance of the high pressure, high strain rate contributions.

cond-mat.mtrl-sci↗

Spin-orbit interaction effect on transport of Dirac fermions in graphene

We study theoretically the quantum transport properties of the Dirac fermions with spin-orbit interactions (SOIs) in graphene by using the method of Schwinger proper time together with decomposition over Landau level poles and Kubo formula. The analytical expressions for both longitudinal and Hall conductivities are derived explicitly. It is found that, from some numerical examples, when the Rashba SOI is taken into account the Shubnikov-de Haas (SdH) oscillation peaks of the longitudinal conductivity versus the chemical potential are split, while the SdH oscillation of the longitudinal conductivity versus a external magnetic field exhibits a beating pattern. Furthermore, the Rashba SOI tends to suppress the quantum Hall effect in graphene.

cond-mat.mes-hall↗

Avalanches in anisotropic sheared granular media

We study the influence of particle shape anisotropy on the occurrence of avalanches in sheared granular media. We use molecular dynamic simulations to calculate the relative movement of two tectonic plates. % with transform boundaries. Our model considers irregular polygonal particles constituting the material within the shear zone. We find that the magnitude of the avalanches is approximately independent on particle shape and in good agreement with the Gutenberg-Richter law, but the aftershock sequences are strongly influenced by the particle anisotropy yielding variations on the exponent characterizing the empirical Omori's law. Our findings enable one to identify the presence of anisotropic particles at the macro-mechanical level only by observing the avalanche sequences of real faults. In addition, we calculate the probability of occurrence of an avalanche for given values of stiffness or frictional strength and observe also a significant influence of the particle anisotropy.

cond-mat.mtrl-sci↗

Nanothermomechanics

The paper concerns the dependence of thermomechanical properties of three-dimensional solid nanoclusters on the cluster size as well as on its shape. Investigations are restricted to the class of so-called homogeneous thermodynamic processes with kinematics based on affine group and referred to the one whole body, not an infinite system of subbodies. It is shown that then the thermodynamics of nanoclusters is consistent with dynamics of affinely-rigid bodies (constrained or not and elastic as well as admitting viscosity effects). The main discussed top-ics are: (i) a group-theoretical description of structurally stable solid nanoclusters; (ii) a phe-nomenological model of mechanical properties of nanoclusters revealing the coexistence of solid and liquid states in a finite interval of absolute temperature.

cond-mat.mtrl-sci↗

Photoconductivity of an intrinsic graphen

We examine the photoconductivity of an intrinsic graphene associated with far- and mid-infrared irradiation at low temperatures. The model under consideration accounts for the excitation of the electron-hole pairs by incident radiation, the interband generation-recombination transitions due to thermal radiation, and the intraband energy relaxation due to acoustic phonon scattering. The momentum relaxation is assumed to be caused by elastic scattering. The pertinent collision integrals are adapted for the case of the massless energy spectrum of carriers that interact with the longitudinal acoustic mode and the thermal radiation. It is found that the photoconductivity is determined by an interplay between weak energy relaxation and generation-recombination processes. Due to this the threshold of nonlinear response is fairly low.

cond-mat.mtrl-sci↗

Ferromagnet proximity effects and magnetoresistance of bilayer graphene

A drastic modification of electronic band structure is predicted in bilayer graphene when it is placed between two ferromagnetic insulators. Due to the exchange interaction with the proximate ferromagnet, the electronic energy dispersion in the graphene channel strongly depends on the magnetization orientation of two ferromagnetic layers, $\mathbf{M_{1}}$ and $\mathbf{M_{2}} $. While the parallel configuration $\mathbf{M_{1}}= \mathbf{M_{2}}$ leads to simple spin splitting of both conduction and valence bands, an energy gap is induced as soon as the angle $θ$ between $\mathbf{M_{1}}$ and $% \mathbf{M_{2}}$ becomes non-zero with the maximum achieved at $θ=π$ (i.e., antiparallel alignment). Consequently, bilayer graphene may exhibit a sizable magnetoresistive effect in the current-in-plane configuration. A rough estimate suggests the resistance changes on the order of tens of percent at room temperature. This effect is expected to become more pronounced as the temperatures decreases.

cond-mat.mtrl-sci↗

Magneto-transport and Magneto-dielectric effect in Bi-based Perovskite Manganites

The effect of cobalt and nickel substitutions for manganese on the physical properties of the perovskite manganite La1.2Bi0.8Mn2-x(Ni/Co)xO6+d, with x = 0.0-0.8, has been investigated. It is observed that the ferromagnetism is enhanced, TC being increased from 103 K for the parent compound (x = 0.0) to 178 K for Ni-phase, and to 181 K for the Co-phase (x = 0.8). Moreover, the systems remain insulating and depict relatively large values of magnetoresistance effect at low temperatures (up to 67 % at 90K and 70 kOe, for x = 0.0 phase). These phenomena are interpreted by means of electronic phase separation, where the ferromagnetic Mn4+/Ni2+ and Mn4+/Co2+ interactions reinforce the Mn3+/Mn4+ interactions by super-exchange interaction. The dielectric measurements below the magnetic transition temperatures exhibit weak magneto-dielectric effect of around 0.25% at 80K, which may be due to spin-lattice interaction.

cond-mat.mtrl-sci↗

Extremely High Thermal Conductivity of Graphene: Experimental Study

We report on the first measurement of the thermal conductivity of a suspended single layer graphene. The measurements were performed using a non-contact optical technique. The near room-temperature values of the thermal conductivity in the range ~ 4840 to 5300 W/mK were extracted for a single-layer graphene. The extremely high value of the thermal conductivity suggests that graphene can outperform carbon nanotubes in heat conduction.

cond-mat.mtrl-sci↗

Synthesis and structural characterization of uranium-doped Ca2CuO3, a 1D quantum antiferromagnet

The technological settings of a modified sol-gel method for preparation of highly fine homogeneous powder Ca2CuO3 doped with uranium 238 (x=0-0.05) is presented. The analysis of structure, purity of phases and the justification for the role of uranium in the given compounds are provided together with almost complete classification of observed optical phonons by means of the Raman, IR measurements and ab initio calculation. The significant reduction in particle size was achieved by doping and the strong correlation between resistivity and doping concentration was observed and explained using the phonon-assisted electron hopping conduction model. The persistence of covalent insulation state in all compounds is a key feature of this class of compounds.

cond-mat.mtrl-sci↗

Optimal design of composite granular protectors

We employ an evolutionary algorithm to investigate the optimal design of composite protectors using one-dimensional granular chains composed of beads of various sizes, masses, and stiffnesses. We define a fitness function using the maximum force transmitted from the protector to a "wall" that represents the body to be protected and accordingly optimize the {topology} (arrangement), {size}, and {material} of the chain. We obtain optimally randomized granular protectors characterized by high-energy equipartition and the transformation of incident waves into interacting solitary pulses. We consistently observe that the pulses traveling to the wall combine to form an extended (long-wavelength), small-amplitude pulse.

cond-mat.mtrl-sci↗

Shear transformation zone analysis of shear reversal during granular flow

Experimental measurements of the onset of granular flow are directly compared to predictions of the "shear transformation zone" (STZ) theory of amorphous plasticity. The STZ equations make it possible, on a coarse grained level, to incorporate the anisotropy of the particle contact network and its dynamic evolution including changes in the contact network direction under shear reversal. The STZ theory and experiment show qualitative agreement in the transient and steady state shear forces and velocity profiles during the start of shear and shear reversal.

cond-mat.stat-mech↗

Fast Fourier Transform computations and build-up of plastic deformation in 2D, elastic-perfectly plastic, pixelwise disordered porous media

Stress and strain fields in a two-dimensional pixelwise disordered system are computed by a Fast Fourier Transform method. The system, a model for a ductile damaged medium, consists of an elastic-perfectly matrix containing void pixels. Its behavior is investigated under equibiaxial or shear loading. We monitor the evolution with loading of plastically deformed zones, and we exhibit a nucleation / growth / coalescence scenario of the latter. Identification of plastic ``clusters'' is eased by using a discrete Green function implementing equilibrium and continuity at the level of one pixel. Observed morphological regimes are put into correspondence with some features of the macroscopic stress / strain curves.

cond-mat.mtrl-sci↗

Graphene Synthesis via the High Pressure - High Temperature Growth Process

We report on a new method for graphene synthesis and assessment of the properties of the resulting large-area graphene layers. Graphene was produced by the high pressure - high temperature growth from the natural graphitic source by utilizing the molten Fe-Ni catalysts for dissolution of carbon. The resulting large-area graphene flakes were transferred to the silicon - silicon oxide substrates for the spectroscopic micro-Raman and scanning electron microscopy inspection. The analysis of the G peak, D, T+D and 2D bands in the Raman spectra under the 488-nm laser excitation indicate that the high pressure - high temperature technique is capable of producing the high-quality large-area single-layer graphene with a low defect density. The proposed method may lead to a more reliable graphene synthesis and facilitate its purification and chemical doping.

cond-mat.mtrl-sci↗

Deriving molecular bonding from macromolecular self-assembly

Macromolecules can form regular structures on inert surfaces. We have developed a combined empirical and modeling approach to derive the bonding. From experimental scanning tunneling microscopy (STM) images of structures formed on Au(111) by melamine, by PTCDA, and by a 2:3 mixture of the two, we determine the molecular bonding morphologies. Within these bonding morphologies and recognizing the distinction between cohesive and adhesive molecular interactions we simultaneously simulated different molecular structures using a lattice Monte Carlo method. Within these bonding morphologies there is a distinction between cohesive and adhesive molecular interactions. We have simulated different molecular structures using a lattice Monte Carlo method.

cond-mat.mtrl-sci↗

Multifield model for Cosserat media

We construct a two-field higher-order gradient micropolar model for Cosserat media on the basis of a square lattice of elements with rotational degrees of freedom. This model includes equations of single-field higher-order gradient micropolar theory, and additional ones, which allow modelling of short wavelength phenomena. We demonstrate an example of short wavelength spatially localized static deformations in a structural system, which could not be obtained in the classical single-field framework, but which are captured by the proposed two-field model.

cond-mat.mtrl-sci↗

Complex phase mixture and domain superstructure across a new lead-free ferroelectric/anti-ferroelectric morphotropic phase boundary

We investigate the microstructural evolution in a ferroelectric to antiferroelectric phase transition at the morphotropic phase boundary in the Bi(1-x)SmxFeO3 system. Continuous Sm3+ substitution on the A-site induces short-range anti-parallel cation displacements as verified by the appearance of localized 1/4(110) weak spots in selected area electron diffraction patterns for 0.1<x<0.14 samples, and thus onset of antiferroelectricity. Kinetic Monte Carlo simulations confirm that increasing the strength of the anti-parallel interactions (i.e. increasing x) induces a ferroelectric to antiferroelectric transition. For 0.14<x<0.2 antiphase oxygen octahedra tilts induce complete antiferroelectricity.

cond-mat.mtrl-sci↗

Multi-ferroelectricity in charge ordered LuFe2O4(LuFeO3)n with n=1

Electronic ferroelectricity from charge ordering (CO) is currently a significant issue that has been extensively investigated in the charge/spin frustrated LuFe2O4 system. Chemical substitution and structural layer intercalation have been considered as potentially effective approaches in our recent study, and we herein report on the structural and multi-ferromagnetic properties in the layered series of LuFe2O4(LuFeO3)n (n=0, 1, and 2). Experimental investigations reveal that the (RFeO3)-layer intercalation results in notable changes in ferroelectricity, magnetic properties and CO features. These results demonstrate that further exploration of this series of layered members might prove fruitful.

cond-mat.str-el↗