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arXiv2013

Tailoring Relaxation Time Spectrum in Soft Glassy Materials

Physical properties of out of equilibrium soft materials depend on time as well as deformation history. In this work we propose to transform this major shortcoming into gain by applying controlled deformation field to tailor the rheological properties. We take advantage of the fact that deformation field of a certain magnitude can prevent particles in an aging soft glassy material from occupying energy wells up to a certain depth, thereby populating only the deeper wells. We employ two soft glassy materials with dissimilar microstructures and demonstrate that increase in strength of deformation field while aging leads to narrowing of spectrum of relaxation times. We believe that, in principle, this philosophy can be universally applied to different kinds of glassy materials by changing nature and strength of impetus.

cond-mat.soft↗

arXiv2013

Reversal mode instability and magnetoresistance in perpendicular (Co/Pd)/Cu/(Co/Ni) pseudo-spin-valves

We have observed distinct temperature-dependent magnetization reversal modes in a perpendicular (Co/Pd)4/Co/Cu/(Co/Ni)4/Co pseudo-spin-valve, which are correlated with spin-transport properties. At 300 K, magnetization reversal occurs by vertically correlated domains. Below 200 K the hysteresis loop becomes bifurcated due to laterally correlated reversal of the individual stacks. The magnetic configuration change also leads to higher spin disorders and a significant increase in the giant magnetoresistance effect. First order reversal curve measurements reveal that the coupled state can be re-established through field cycling, and allow direct determination of the interlayer coupling strength as a function of temperature.

cond-mat.mtrl-sci↗

arXiv2013

SiGe Raman spectra vs. local clustering/anticlustering : Percolation scheme and ab initio calculations

We formalize within the percolation scheme, that operates along the linear chain approximation, namely at one dimension (1D), an intrinsic ability behind Raman scattering to achieve a quantitative insight into local clustering or anticlustering in an alloy, using SiGe as a case study. For doing so, we derive general expressions of the individual fractions of the six SiGe percolation-type oscillators [1(Ge-Ge), 3(Si-Ge), 2(Si-Si)], which monitor directly the Raman intensities, via a relevant order parameter k. This is introduced by adapting to the 1D oscillators of the SiGe diamond version of the 1D percolation scheme, namely along a fully consistent 1D treatment, the approach originally used by Verleur and Barker for the three-dimensional (3D) oscillators of their 1D cluster scheme applying to zincblende alloys [H.W. Verleur and A.S. Barker, Phys. Rev. 149, 715 (1966)], a somehow problematic one in fact, due to its 3D vs. 1D ambivalence. Predictive k-dependent intensity interplays between the SiGe (50 at.%Si) Raman lines are confronted with existing experimental data and with ab initio Raman spectra obtained by using large (32 atom) disordered supercells matching the required k values, with special attention to the Si-Ge triplet and to the Si-Si doublet, respectively.

cond-mat.mtrl-sci↗

arXiv2013

Sr and Mn co-doped LaCuSO: A wide band gap oxide diluted magnetic semiconductor with TC around 200K

Here we report the synthesis of a bulk oxide diluted magnetic semiconductor (DMS) system La1-xSrxCu0.925Mn0.075SO (x=0, 0.025, 0.05, 0.075, and 0.1). As a wide band gap p-type oxide semiconductor, LaCuSO satisfies all the conditions forecasted theoretically to be a room temperature DMS. The Curie temperature (TC) is around 200K as x>0.05, which is among the highest TC record of known bulk DMS materials up to now. The system provides a rare example of oxide DMS system with p-type conduction, which is important for formation of high temperature spintronic devices.

cond-mat.mtrl-sci↗

arXiv2013

Molecular Beam Epitaxial Growth of Bi2Te3 and Sb2Te3 Topological Insulators on GaAs (111) Substrates: A Potential Route to Fabricate Topological Insulator p-n Junction

High quality Bi2Te3 and Sb2Te3 topological insulators films were epitaxially grown on GaAs (111) substrate using solid source molecular beam epitaxy. Their growth and behavior on both vicinal and non-vicinal GaAs (111) substrates were investigated by reflection high-energy electron diffraction, atomic force microscopy, x-ray diffraction, and high resolution transmission electron microscopy. It is found that non-vicinal GaAs (111) substrate is better than a vicinal substrate to provide high quality Bi2Te3 and Sb2Te3 films. Hall and magnetoresistance measurements indicate that p type Sb2Te3 and n type Bi2Te3 topological insulator films can be directly grown on a GaAs (111) substrate, which may pave a way to fabricate topological insulator p-n junction on the same substrate, compatible with the fabrication process of present semiconductor optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2013

Formation of Nickel-Platinum Silicides on a Silicon Substrate: Structure, Phase Stability, and Diffusion from Ab initio Computations

The formation of Ni(Pt)silicides on a Si(001) surface is investigated using an ab initio approach. After deposition of a Ni overlayer alloyed with Pt, the calculations reveal fast diffusion of Ni atoms into the Si lattice, which leads initially to the formation of Ni2Si. At the same time Si atoms are found to diffuse into the metallic overlayer. The transformation of Ni2Si into NiSi is likely to proceed via a vacancy-assisted diffusion mechanism. Silicon atoms are the main diffusing species in this transformation, migrating from the Si substrate through the growing NiSi layer into the Ni2Si. Pt atoms have a low solubility in Ni2Si and prefer Si-sites in the NiSi lattice, thereby stabilizing the NiSi phase. The diffusivity of Pt is lower than that of Ni. Furthermore, Pt atoms have a tendency to segregate to interfaces, thereby acting as diffusion barriers.

cond-mat.mtrl-sci↗

arXiv2013

Formation of magnetic nanocolumns during vapor phase deposition of a metal-polymer nanocomposite: experiments and kinetic Monte Carlo simulations

Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation of spherical metallic nanoparticles in the organic matrix, while nanocolumns are only obtained under very specific conditions. Experiments\cite{Grev+06} have shown that co-evaporation of the metallic and organic components in a simple single-step process can give rise to the formation of ultrahigh-density Fe-Ni-Co nanocolumnar structures embedded in a fluoropolymer matrix. Here we present a kinetic Monte Carlo approach which is based on an new model involving the depression of the melting point on the nanoscale and a critical nanoparticle size required for solidification. In addition we present new experimental results down to a deposition temperature of \cel{-70} and also report the magnetic properties. The simulations provide a detailed understanding of the transition from spherical cluster growth to formation of elongated structures and are in quantitative agreement with the experiments.

cond-mat.mtrl-sci↗

arXiv2013

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functional theory we show that water oxidation on bare TiO2 surfaces is thermodynamically more complex than previously thought. This motivates a screening for suitable co-catalysts for this half-reaction, which we carry out for Au particles down to the non-scalable size regime. We find that almost all small Au clusters studied are better suited for water photo-oxidation than an extended Au(111) surface or bare TiO2 facets.

cond-mat.mtrl-sci↗

arXiv2013

Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenide

We report the quasiparticle energy of monolayer of molybdenum and tungsten dichalcogenides, MX2 (M=Mo, W; X=S, Se, Te). Beyond calculating bandgaps, we have achieved converged absolute band energies relative to the vacuum level. Compared with the results from other approaches, the GW calculation reveals substantially larger bandgaps and different absolute band energies because of enhanced many-electron effects. Interestingly, our fully-converged quasiparticle energies ratify the band-gap-center approximation, making it a convenient way to estimate quasiparticle energy. The absolute quasiparticle energies and band offsets obtained in this work are important for designing heterojunction devices and chemical catalysts based on monolayer dichalcogenides.

cond-mat.mes-hall↗

arXiv2013

EUV induced defects on few-layer graphene

We use Raman spectroscopy to show that exposing few-layer graphene to extreme ultraviolet (EUV, 13.5 nm) radiation, i.e. relatively low photon energy, results in an increasing density of defects. Furthermore, exposure to EUV radiation in a H2 background increases the graphene dosage sensitivity, due to reactions caused by the EUV induced hydrogen plasma. X-ray photoelectron spectroscopy (XPS) results show that the sp2 bonded carbon fraction decreases while the sp3 bonded carbon and oxide fraction increases with exposure dose. Our experimental results confirm that even in reducing environment oxidation is still one of the main source of inducing defects.

cond-mat.mtrl-sci↗

arXiv2013

Band alignment of two-dimensional transition metal dichalcogenides: application in tunnel field effect transistors

Tunnel field effect transistors (TFETs) based on vertical stacking of two dimensional materials are of interest for low-power logic devices. The monolayer transition metal dichalcogenides (TMDs) with sizable band gaps show promise in building p-n junctions (couples) for TFET applications. Band alignment information is essential for realizing broken gap junctions with excellent electron tunneling efficiencies. Promising couples composed of monolayer TMDs are suggested to be VIB-MeX2 (Me= W, Mo; X= Te, Se) as the n-type source and IVB-MeX2 (Me = Zr, Hf; X= S, Se) as the p-type drain by density functional theory calculations.

cond-mat.mtrl-sci↗

arXiv2013

An analysis method for transmission measurements of superconducting resonators with applications to quantum-regime dielectric-loss measurements

Superconducting resonators provide a convenient way to measure loss tangents of various dielectrics at low temperature. For the purpose of examining the microscopic loss mechanisms in dielectrics, precise measurements of the internal quality factor at different values of energy stored in the resonators are required. Here, we present a consistent method to analyze a LC superconducting resonator coupled to a transmission line. We first derive an approximate expression for the transmission S-parameter $S_{21}$ based on a complete circuit model. In the weak coupling limit, we show that the internal quality factor is reliably determined by fitting the approximate form of $S_{21}$. Since the voltage $V$ of the capacitor of the LC circuit is required to determine the energy stored in the resonator, we next calculate the relation between $V$ and the forward propagating wave voltage $V_{in}^+$. Due to the dependence of the quality factor on voltage, $V$ is not simply proportional to $V_{in}^+$. We find a self-consistent way to determine the relation between $V$ and $V_{in}^+$, which employs only the fitting parameters for $S_{21}$ and a linear scaling factor. We then examine the resonator transmission in the cases of port reflection and impedance mismatch. We find that resonator transmission asymmetry is primarily due to the reflection from discontinuity in transmission lines. We show that our analysis method to extract the internal quality factor is robust in the non-ideal cases above. Finally, we show that the analysis method on LC resonator can be generalize to arbitrary weakly coupled lumped and distributed resonators. The generalization uses a systematic approximation on the response function based on the pole and zero which are the closest to the resonance frequency. This Closest Pole and Zero Method (CPZM) is a valuable tool for analyzing physical measurements of high-Q resonators.

cond-mat.mes-hall↗

arXiv2013

Highly-Efficient Thermoelectronic Conversion of Solar Energy and Heat into Electric Power

Electric power may, in principle, be generated in a highly efficient manner from heat created by focused solar irradiation, chemical combustion, or nuclear decay by means of thermionic energy conversion. As the conversion efficiency of the thermionic process tends to be degraded by electron space charges, the efficiencies of thermionic generators have amounted to only a fraction of those fundamentally possible. We show that this space-charge problem can be resolved by shaping the electric potential distribution of the converter such that the static electron space-charge clouds are transformed into an output current. Although the technical development of practical generators will require further substantial efforts, we conclude that a highly efficient transformation of heat to electric power may well be achieved.

cond-mat.mtrl-sci↗

arXiv2013

Redox reactions with empirical potentials: Atomistic battery discharge simulations

Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each atom. Along with exchanging partial charges across bonds, atoms can swap integer charges. With redoxSQE we study the discharge behavior of a nano-battery, and demonstrate that this reproduces the generic properties of a macroscopic battery qualitatively. Examples are the dependence of the battery's capacity on temperature and discharge rate, as well as performance degradation upon recharge.

cond-mat.mtrl-sci↗

arXiv2013

Poisson ratio and excess low-frequency vibrational states in glasses

In glass, starting from a dependence of the Angell's fragility on the Poisson ratio [V. N. Novikov and A. P. Sokolov, Nature 431, 961 (2004)], and a dependence of the Poisson ratio on the atomic packing density [G. N. Greaves et al., Nat. Mater. 10, 823 (2011)], we propose that the heterogeneities are predominantly density fluctuations in strong glasses (lower Poisson ratio) and shear elasticity fluctuations in fragile glasses (higher Poisson ratio). Because the excess of low-frequency vibration modes in comparison with the Debye regime (boson peak) is strongly connected to these fluctuations, we propose that they are breathing-like (with change of volume) in strong glasses and shear-like (without change of volume) in fragile glasses. As a verification, it is confirmed that the excess modes in the strong silica glass are predominantly breathing-like. Moreover, it is shown that the excess breathing-like modes in a strong polymeric glass are replaced by shear-like modes under hydrostatic pressure as the glass becomes more compact.

cond-mat.mtrl-sci↗

arXiv2013

Fermi level influence on the adsorption at semiconductor surfaces - ab initio simulations

Chemical adsorption of the species at semiconductor surfaces is analyzed showing the existence of the two contributions to adsorption energy: bond creation and charge transfer. It is shown that the energy of quantum surface states is affected by the electric field at the surface, nevertheless the potential contribution of electron and nuclei cancels out. The charge transfer contribution is Fermi level independent for pinned surfaces. Thus for Fermi level pinned at the surface, the adsorption energy is independent on the Fermi energy i.e. the doping in the bulk. The DFT simulations of adsorption of hydrogen at clean GaN(0001) and silicon at SiC(0001) surfaces confirmed independence of adsorption energy on the doping in the bulk. For the Fermi level nonpinned surfaces the charge contribution depends on the position of Fermi level in the bulk. Thus adsorption energy is sensitive to change of the Fermi energy in the bulk, i.e. the doping. The DFT simulations of adsorption of atomic hydrogen at 0.75 ML hydrogen covered GaN(0001) surface confirmed that the adsorption energy may be changed by about 2 eV by the doping change from n- to p-type.

cond-mat.mtrl-sci↗

arXiv2013

Surfaces of colloidal PbSe nanocrystals probed by thin-film positron annihilation spectroscopy

Positron annihilation lifetime spectroscopy (PALS) and positron-electron momentum density (PEMD) studies on multilayers of PbSe nanocrystals (NCs), supported by transmission electron microscopy (TEM), show that positrons are strongly trapped at NC surfaces, where they provide insight into the surface composition and electronic structure of PbSe NCs. Our analysis indicates abundant annihilation of positrons with Se electrons at the NC surfaces and with O electrons of the oleic ligands bound to Pb ad-atoms at the NC surfaces, which demonstrates that positrons can be used as a sensitive probe to investigate the surface physics and chemistry of nanocrystals inside multilayers. Ab-initio electronic structure calculations provide detailed insight in the valence and semi-core electron contributions to the positron-electron momentum density of PbSe. Both lifetime and PEMD are found to correlate with changes in the particle morphology characteristic of partial ligand removal.

cond-mat.mes-hall↗

arXiv2013

Ion irradiation of Fe-Fe oxide core-shell nanocluster films: Effect of interface on stability of magnetic properties

A cluster deposition method was used to produce films of loosely aggregated nanoclusters (NC) of Fe core-Fe3O4 shell or fully oxidized Fe3O4. Films of these NC on Si(100) or MgO(100)/Fe3O4(100) were irradiated to 10^16 Si2+/cm2 near room temperature using an ion accelerator. Ion irradiation creates structural change in the NC film with corresponding chemical and magnetic changes which depend on the initial oxidation state of the cluster. Films were characterized using magnetometry (hysteresis, first order reversal curves), microscopy (transmission electron, helium ion), and x-ray diffraction. In all cases, the particle sizes increased due to ion irradiation, and when a core of Fe is present, irradiation reduces the oxide shells to lower valent Fe species. These results show that ion irradiated behavior of the nanocluster films depends strongly on the initial nanostructure and chemistry, but in general saturation magnetization decreases slightly.

cond-mat.mtrl-sci↗