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arXiv2013

Ground state and Spin-Wave dynamics in Brownmillerite SrCoO2.5, A combined Hybrid Functional and LSDAU study

We theoretically investigate the ground state magnetic properties of the brownmillerite phase of SrCoO2.5. Strong correlations within Co d electrons are treated within the local spin density approximations of Density Functional theory (DFT) with Hubbard U corrections (LSDAU) and results are compared with the Heyd Scuzeria Ernzerhof (HSE) functional. The parameters computed with a U value of 7.5 eV are found to match closely to those computed within the HSE functional. A G type antiferromagnetic structure is found to be the most stable one, consistent with experimental observation. By mapping the total energies of different magnetic configurations onto a Heisenberg Hamiltonian we compute the magnetic exchange interaction parameters, J, between the nearest neighbor Co atoms. The J s obtained are then used to compute the spin wave frequencies and inelastic neutron scattering intensities. Among four spin wave branches, the lowest energy mode was found to have the largest scattering intensity at the magnetic zone center, while the other modes becomes dominant at different momenta. These predictions can be tested by experimentally.

cond-mat.mtrl-sci↗

arXiv2013

Photovoltaic effect in BiFeO3/TiO2 heterostructures tuned with epitaxial strain and an electric field

The photovoltaic effect in the BiFeO3/TiO2 heterostructures can be tuned by epitaxial strain and an electric field in the visible-light region which is manifested by the enhancement of absorption activity in the heterojunction under tensile strain and an electric field based on the first-principles calculations. It is suggested that there are coupling between photon, spin carrier, charge, orbital, and lattice in the interface of the bilayer film which makes the heterojunction an intriguing candidate towards fabricating the multifunctional photoelectric devices based on spintronics. The microscopic mechanism involved in the heterostruces is related deeply with the spin transfer and charge rearrangement between the Fe 3d and O 2p orbitals in the vicinity of the interface.

cond-mat.mtrl-sci↗

arXiv2013

The interface heterogeneous nucleation and dynamic dispersion of nuclei in solidification process

By comparing the grain sizes under different nucleation conditions, the different nucleation mechanisms were investigated. The primitive nuclei origin at some specific interface, and subsequently disperse into the bulk melt with melt flow. The survival probability of nuclei decides the nuclei density in bulk melt, and the growth of survived nuclei finally constitutes the solidified grains. The nucleation process is highly dynamic, evolving and variable with actual experimental condition and production condition.

cond-mat.mtrl-sci↗

arXiv2013

Remarkably high value of Capacitance in BiFeO3 Nanorod

A remarkably high value of specific capacitance of 450 F/g has been observed through electrochemical measurements in the electrode made of multiferroic Bismuth Ferrite (BFO) in the form of nanorods protruding out. These BFO nanorods were developed on porous Anodised Alumina (AAO) templates using wet chemical technique. Diameters of nanorods were in the range of 20-100 nm. The high capacitance is attributed to the nanostructure. The active surface charge has been evaluated electrochemically by cyclic voltammetry (CV) at different scanning rates and charge-discharge studies. The specific capacitances were constant after several cycles of charge-discharge leading to their useful application in devices. The mechanism of accumulation of charge on the electrode surface has been studied.

cond-mat.mtrl-sci↗

arXiv2013

Optical and magnetic excitations of metal-encapsulating Si cages: A systematic study by time-dependent density functional theory

Systematic study of the optical and magnetic excitations of twelve MSi$_{12}$ and four MSi$_{10}$ transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters' stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance: 1) the cage shape, 2) the group in the Periodic Table M belongs to, and 3) the period of M in the Periodic Table. Cages with similar structures and metal species that are close to each other in the Periodic Table possess spectra sharing many similarities, e. g., the optical absorption spectra of the MSi$_{12}$ (M = V, Nb, Ta, Cr, Mo, and W), which are highly symmetric and belong to groups 4 and 5 of the Periodic Table, all share a very distinctive peak at around 4 eV. In all cases, although some of the observed transitions are located at the Si skeleton of the cages, the transition metal specie is always significant for the optical absorption and the spin-susceptibility spectra. Our results provide finger-print data for identification of gas-phase MSi$_{12}$ and MSi$_{10}$ by optical absorption spectroscopy.

physics.atm-clus↗

arXiv2013

Electrochemical Impedance of a Battery Electrode with Anisotropic Active Particles

Electrochemical impedance spectra for battery electrodes are usually interpreted using models that assume isotropic active particles, having uniform current density and symmetric diffusivities. While this can be reasonable for amorphous or polycrystalline materials with randomly oriented grains, modern electrode materials increasingly consist of highly anisotropic, single-crystalline, nanoparticles, with different impedance characteristics. In this paper, analytical expressions are derived for the impedance of anisotropic particles with tensorial diffusivities and orientation-dependent surface reaction rates and capacitances. The resulting impedance spectrum contains clear signatures of the anisotropic material properties and aspect ratio, as well as statistical variations in any of these parameters.

physics.chem-ph↗

arXiv2013

Exciton fission via ultrafast long-range resonant tunnelling in organic photovoltaic diodes

We present an exciton/lattice model of the electronic dynamics of primary photoexcitations in a polymeric semiconductor heterojunction which includes both polymer pi-stacking, energetic disorder, and phonon relaxation. Results from our model are consistent with a wide range of recent experimental evidence that excitons decay directly to well-defined polarons on a sub-100 fs timescale, which is substantially faster than exciton relaxation processes. Averaging over multiple samples, we find that as the interfacial offset is increased, a substantial fraction of the density of electronic states in the energy region about the initial exciton carries significant charge-transfer character with two charges separated in the outer regions of the model lattice. The results indicate a slight increase in the density of such current-producing states if the region close to the interface is more disordered. However, since their density of states overlaps the excitation line-shape of the primary exciton, we show that it is possible that the exciton can decay directly into current-producing states via tunneling on an ultrafast time-scale. We find this process to be independent of the location of energetic disorder in the system, and hence we expect exciton fission via resonant tunnelling to be a ubiquitous feature of these systems.

cond-mat.mtrl-sci↗

arXiv2013

Spontaneous electric polarization and Magneto-dielectric coupling in ceramic multiferroic Co3TeO6

We report observation of magneto-electric and magneto-dielectric couplings in ceramic Co3TeO6. Temperature dependent DC magnetization and dielectric constant measurements together indicate coupling between magnetic order and electronic polarization. Strong anomaly in dielectric constant at ~ 18K in zero magnetic field indicates presence of spontaneous polarization. Observations like weak ferromagnetic order at lower temperature, field and temperature dependences of the ferroelectric transition provide experimental verification of the recent theoretical proposal by P. Toledano et al., Phys. Rev. B 85, 214439 (2012). We provide direct evidence of spin-phonon coupling as possible origin of magnetic order.

cond-mat.mtrl-sci↗

arXiv2013

A report on the magnetic order of transition-metal $δ$-doped cubic ZnO

Preliminary results on the properties of transition-metal (Ti, V, Cr, Mn, Fe, Co, Ni) $δ$-doped ZnO are reported. Using \emph{ab-initio} electronic structure calculations the magnetic order is studied assuming both the cubic rock-salt and zinc-blende structures for ZnO. The ground state magnetic order is found to depend strongly on the transition-metal atom.

cond-mat.mtrl-sci↗

arXiv2013

Particle-Level Modeling of the Charge-Discharge Behavior of Nanoparticulate Phase-Separating Li-Ion Battery Electrodes

In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may (de)lithiate discretely in a process referred to as mosaic instability. This instability could be the key to elucidating the complex charge/discharge dynamics in nanoparticulate phase-separating electrodes. In this paper, the dynamics of the mosaic instability is studied using Smoothed Boundary Method simulations at the particle level, where the concentration and electrostatic potential fields are spatially resolved around individual particles. Two sets of configurations consisting of spherical particles with an identical radius are employed to study the instability in detail. The effect of an activity-dependent exchange current density on the mosaic instability, which leads to asymmetric charge/discharge, is also studied. While we show that our model reproduces the results of a porous-electrode model for the simple setup studied here, it is a powerful framework with the capability to predict the detailed dynamics in three-dimensional complex electrodes and provides further insights into the complex dynamics that result from the coupling of electrochemistry, thermodynamics, and transport kinetics.

cond-mat.mtrl-sci↗

arXiv2013

Bulk modulus of the nanoparticle system in concentrated magnetic fluids and local field-induced structural anisotropy

In the present study we probe the bulk modulus and the structure of concentrated magnetic fluids by Small Angle X-ray Scattering. The electrostatically stabilized nanoparticles experience a repulsive interparticle potential modulated by dipolar magnetic interactions. On the interparticle distance lengthscale, we show that nanoparticles are trapped under-field in oblate cages formed by their first neighbours. We propose a theoretical model of magnetostriction for the field-induced deformation of the cage. This model captures the anisotropic features of the experimentally observed scattering pattern on the local scale in these strongly interacting colloidal dispersions.

cond-mat.soft↗

arXiv2013

Lattice Boltzmann simulation of the surface growth effects for the infiltration of molten Si in carbon preforms

The infiltration of molten silicon into carbon preforms is a widespread technique employed in the industry in order to enhance the thermal and mechanical properties of the final ceramic products. A proper understanding of this phenomenon is quite challenging since it stems from the reciprocal action and reaction between fluid flow, the transition to wetting, mass transport, precipitation, surface growth as well as heat transfer. As a result, the exhaustive modeling of such problem is an involved task. Lattice Boltzmann simulations in 2D for capillary infiltration are carried out in the isothermal regime taking into account surface reaction and subsequent surface growth. Precisely, for a single capillary in the linear Washburn regime, special attention is paid to the retardation for the infiltration process induced by the thickening of the surface behind the contact line of the invading front. Interestingly, it turns out that the process of surface growth leading to pore closure marginally depends on the infiltration velocity. We conclude that porous matrices with straight and wide pathways represent the optimal case for impregnation. Our analysis includes also a comparison between the radii characterizing the infiltration process (i.e., minimum, hydraulic, average and effective radii).

cond-mat.soft↗

arXiv2013

Dielectric Investigation, Piezoelectric Measurement and Structural Studies of Strontium-doped, modified PMS-PZT Piezoelectric Ceramics

The structure and dielectric properties of 6% $\rm{Sr}^{2+}$-substituted, modified Lead Zirconium Titanate (PZT) piezoelectric ceramic, with composition $[\rm{Pb}_{0.94}\rm{Sr}_{0.06}][(\rm{Mn}_{1/3}\rm{Sb}_{2/3})_{0.05}(\rm{Zr}_{0.54}\rm{Ti}_{0.46})_{0.95}]O_3$ and lead manganese antimonite as an additional dopant, synthesized by ceramic route have been investigated in a frequency range from 50Hz to 1MHz and in a temperature range between room temperature and 633K. The scanning electron micrograph of the sample taken at the room temperature confirms the formation of a fairly homogenous structure and well-formed grains with sharp boundaries. From the Rietveld analysis, it was found that the structure of the material is tetragonal with space group P4mm. The scaling behavior of imaginary part of the electric modulus suggests that the relaxation is described by the same mechanism at various temperatures. The values of the electromechanical coupling factor ($\rm{k_p}$), the high mechanical quality factor ($\rm{Q_m}$) and the piezoelectric coefficient ($\rm{d}_{33}$) of the synthesized sintered & poled ceramics gives a good set of values for the piezoelectric properties when compared with related materials, useful for various interesting piezoelectric device applications.

cond-mat.mtrl-sci↗

arXiv2013

Random sequential adsorption of trimers and hexamers

Adsorption of trimers and hexamers built of identical spheres was studied numerically using the Random Sequential Adsorption (RSA) algorithm. Particles were adsorbed on a two dimensional, flat and homogeneous surface. Numerical simulations allow to establish the maximal random coverage ratio, RSA kinetics as well as the Available Surface Function (ASF), which is crucial for determining kinetics of the adsorption process obtained experimentally. Additionally, the density autocorrelation function was measured. All the results were compared with previous results obtained for spheres, dimers and tetramers.

cond-mat.mtrl-sci↗

arXiv2013

Proximity effect of spin orbit coupling in Pt/Co2FeAl and Pt/Permalloy bilayers_810571

Proximity effect of spin orbit coupling is investigated through anomalous Hall effect in Pt/Co2FeAl and Pt/Permalloy bilayers. A series of nontrivial magnetotransport behaviors, resulting from a strong impact of phonons on skew scattering, is observed in these films with ultrathin ferromagnetic layers. The parameters representing skew scattering, side jump and intrinsic contributions are dramatically enhanced when the ferromagnetic layer is very thin, and they have clear linear dependences on the reciprocal of ferromagnetic layer thickness, indicating a powerful influence of Pt/Ferromagnet interface. Further study on Cu/Co2FeAl and Ta/Co2FeAl bilayers reveals that a simple interface scattering without intense spin orbit coupling is not sufficient to trigger such a phenomenon. The proximity effect of spin orbit coupling is thus suggested to occur at the Pt/Ferromagnet interface, and as a result quite large anomalous Hall angle (0.036) and Nernst angle (0.23) are confirmed in the Pt/CFA films at room temperature.

cond-mat.mtrl-sci↗

arXiv2013

Structural stability of lattice-matched heterovalent semiconductor superlattices

Lattice-matched heterovalent alloys and superlattices have some unique physical properties. For example, their band gap can change by a large amount without significant change in their lattice constants, thus they have great potential for optelectronic applications. Using first-principles total energy calculation and Monte Carlo simulation as well as lattice harmonic expansion, we systematically study the stability of the heterovalent superlattices. We show that the chemical trend of stability of lattice-matched heterovalent superlattices is significantly different from lattice-mismatched isovalent superlattices, because for lattice-mismatched isovalent superlattices the stability is mostly determined by strain, whereas for lattice-matched nonisovalent superlattices the interfacial energy depend not only on the bond energy but also on the Coulomb energy derived from donor- and acceptor-like wrong bonds. In the short-period heterovalent superlattices, the abrupt [111] interface has the lowest energy even though it is polar, whereas for the long-period heterovalent superlattices, the [110] interface has the lowest energy. On the contrary, [201] superlattices are usually the most stable for lattice-mismatched isovalent superlattices.

cond-mat.mtrl-sci↗

arXiv2013

Phonons correlation with magnetic excitations in weak ferromagnet YCrO3

We report on the temperature dependent Raman spectroscopic studies of orthorombic distorted perovskite YCrO3 in the temperature range of 20-300K. Temperature dependence of DC-magnetization measurement under field cooled and zero field cooled modes confirmed the transition temperature (TN ~142K) and anomalous characteristic temperature (T* ~60K), above which magnetization tends to saturate. Magnetization isotherm recorded below TN at 125K shows clear loop opening without magnetization saturation up to 20kOe, indicating the coexistence of antiferromagnetic (AFM) interaction with weak ferromagnetic (WFM) phase. Mean field calculation for exchange constants further confirms the complex magnetic phase below TN. Temperature evolution of lineshape parameters of selected modes (associated with the octahedral rotation and A-shift in the unit cell) revealed anomalous phonon shift near Cr3+ magnetic ordering temperature (TN ~142K). Additional phonon anomaly was identified at T* ~60K in agreement with the magnetization results and reflects the change in spin dynamics, plausibly due to the change in Cr-spin configuration. Moreover, the positive and negative shift in Raman frequency below TN revel the existence of competing WFM and AFM exchanges. The phonon shift of B3g (3)-octahedral rotation mode fairly scaled with the square of sublattice magnetization from TN to T*, below which it start to depart from theconventional behaviour and need further attention. This correlation between magnetic and Raman data elucidate the spin-phonon coupling owing to the multiferroic phenomenon in YCrO3.

cond-mat.mtrl-sci↗

arXiv2013

Synthetic Multiferroic Interconnects for Magnetic Logic Circuits

In this work, we consider the possibility of using synthetic multiferroics comprising piezoelectric and magnetostrictive materials as an interconnect for nano magnetic logic circuits. The proposed interconnect resembles a parallel plate capacitor filled with a piezoelectric, where one of the plates is made of a magnetoelastic material. The operation of the interconnect is based on the effect of stress-mediated anisotropy modulation, where an electric field applied across the piezoelectric material produces stress, which, in turn, affects the anisotropy field in the magnetostrictive material. We present the results of numerical modeling illustrating signal propagation through the interconnect. The model combines electric and magnetic parts, where the electric part describes the distribution of an electric field through the piezoelectric and the magnetic part describes the change of magnetization in the magnetoelastic layer. The model is based on the Landau-Lifshitz-Gilbert equation with the electric field dependent anisotropy term included. The utilization of the electro-magnetic coupling makes it possible to amplify magnetic signal during its propagation via energy conversion from the electric to magnetic domains. Potentially, synthetic multiferroic interconnects can be implemented in a variety of spin-based devices ensuring reliable and low-energy consuming data transmission. According to the estimates, the group velocity of magnetic signals may be up to 100 km/s with energy dissipation less than aJ per bit per 100nm. The fundamental limits and practical shortcoming of the proposed approach are also discussed.

cond-mat.mtrl-sci↗