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arXiv2013

Direct in-situ observation of structural transition driven actuation in VO2 utilizing electron transparent cantilevers

Direct imaging and quantification of actuation in nanostructures that undergo structural phase transitions could advance our understanding of collective phenomena in the solid state. Here, we demonstrate visualization of structural phase transition induced actuation in a model correlated insulator vanadium dioxide by in-situ Fresnel contrast imaging of electron transparent cantilevers. We quantify abrupt, reversible cantilever motion occurring due to the stress relaxation across the structural transition from monoclinic to tetragonal phase with increasing temperature. Deflections measured in such nanoscale cantilevers can be directly correlated with macroscopic stress measurements by wafer curvature studies as well as temperature dependent electrical conduction allowing one to interrogate lattice dynamics across length scales.

cond-mat.mtrl-sci↗

arXiv2013

Ordered Growth of Topological Insulator Bi2Se3 Thin Films on Dielectric Amorphous SiO2 by MBE

Topological insulators (TIs) are exotic materials which have topologically protected states on the surface due to the strong spin-orbit coupling. However, a lack of ordered growth of TI thin films on amorphous dielectrics and/or insulators presents a challenge for applications of TI-junctions. We report the growth of topological insulator Bi2Se3 thin films on amorphous SiO2 by molecular beam epitaxy (MBE). To achieve the ordered growth of Bi2Se3 on amorphous surface, the formation of other phases at the interface is suppressed by Se passivation. Structural characterizations reveal that Bi2Se3 films are grown along the [001] direction with a good periodicity by van der Waals epitaxy mechanism. Weak anti-localization effect of Bi2Se3 films grown on amorphous SiO2 shows modulated electrical property by the gating response. Our approach for ordered growth of Bi2Se3 on amorphous dielectric surface presents considerable advantages for TI-junctions with amorphous insulator or dielectric thin films.

cond-mat.mtrl-sci↗

arXiv2013

Yielding and microstructure in a 2D jammed material under shear deformation

The question of how a disordered material's microstructure translates into macroscopic mechanical response is central to understanding and designing materials like pastes, foams and metallic glasses. Here, we examine a 2D soft jammed material under cyclic shear, imaging the structure of ~50,000 particles. Below a certain strain amplitude, the structure becomes conserved at long times, while above, it continually rearranges. We identify the boundary between these regimes as a yield strain, defined without rheological measurement. Its value is consistent with a simultaneous but independent measurement of yielding by stress-controlled bulk rheometry. While there are virtually no irreversible rearrangements in the steady state below yielding, we find a largely stable population of plastic rearrangements that are reversed with each cycle. These results point to a microscopic view of mechanical properties under cyclic deformation.

cond-mat.soft↗

arXiv2013

Phase diagram of hard board like colloids from computer simulations

The rich mesophase polymorhism and the phase sequence of board-like colloids depends critically on their shape anisometry. Implementing extensive Monte Carlo simulations, we calculated the full phase diagram of sterically interacting board-like particles, for a range of experimentally accessible molecular dimensions/anisometries of colloids of this shape. A variety of self organized mesophases including uniaxial and biaxial nematics, smectic, cubatic and columnar phases have been identified. Our results demonstrate clearly that the molecular anisometry influences critically not only the structure and the symmetry of the mesophases but also, and perhaps more interestingly, the phase sequence among them. New classes of phase sequences such as nematic-nematic and, for the first time, a direct transition from a discotic and a biaxial nematic to an orthogonal smectic A phase have been identified. The molecular geometry requirements for such a phase behavior have been located.

cond-mat.soft↗

arXiv2013

Thermally Activated Asymmetric Structural Recovery in a Soft Glassy Nano-Clay Suspension

In this work we study structural recovery of a soft glassy Laponite suspension by monitoring temporal evolution of elastic modulus under isothermal conditions as well as following step temperature jumps. Interestingly, evolution behavior under isothermal conditions indicates the rate, and not the path of structural recovery, to be dependent on temperature. The experiments carried out under temperature jump conditions however trace a different path of structural recovery, which shows strong dependence on temperature and the direction of change. Further investigation of the system suggests that this behavior can be attributed to restricted mobility of counterions associated with Laponite particle at the time of temperature change, which do not allow counterion concentration to reach equilibrium value associated with the changed temperature. Interestingly this effect is observed to be comparable with other glassy molecular and soft materials, which while evolve in a self-similar fashion under isothermal conditions, show asymmetric behavior upon temperature change.

cond-mat.soft↗

arXiv2013

High-throughput screening of small-molecule adsorption in MOF

Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO_2, CH_4, and H_2O in MOF-74-M with M = Be, Mg, Al, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Sr, Zr, Nb, Ru, Rh, Pd, La, W, Os, Ir, and Pt. We show that high-throughput techniques can aid in speeding up the development and refinement of effective materials for hydrogen storage, carbon capture, and gas separation. The exploration of the configurational adsorption space allows us to extract crucial information concerning, for example, the competition of water with CO_2 for the adsorption "pockets." We find that only a few noble metals---Rh, Pd, Os, Ir, and Pt---favor the adsorption of CO_2 and hence are potential candidates for effective carbon-capture materials. Our findings further reveal significant differences in the binding characteristics of H_2, CO_2, CH_4, and H_2O within the MOF structure, indicating that molecular blends can be successfully separated by these nano-porous materials.

cond-mat.mtrl-sci↗

arXiv2018

Revealing the formation and electrochemical properties of bis(trifluoromethanesulfonyl) imide intercalated graphite with first-principles calculations

Graphite has been reported to have anion as well as cation intercalation capacities as both cathode and anode host materials for the dual ion battery. In this work, we study the intercalation of bis(trifluoromethanesulfonyl) imide (TFSI) anion from ionic liquid electrolyte into graphite with first-principles calculations. We build models for TFSI-C$_n$ compounds with systematically increasing unit cell sizes of graphene sheet and investigate their stabilities by calculating the formation energy, resulting in the linear decrease and arriving at the limit of stability. With identified unit cell sizes for stable compound formation, we reveal that the interlayer distance and relative volume expansion ratio of TFSI-C$_n$ increase as increasing the concentration of TFSI intercalate during the charge process. The electrode voltage is determined to be ranged from 3.8 V to 3.0 V at the specific capacity ranging from 30 mAh g$^{-1}$ to 54 mAh g$^{-1}$ in agreement with experiment. Moreover, a very low activation barrier of under 50 meV for TFSI migration and good electronic conductivity give a proof of using these compounds as a promising cathode. Through the analysis of charge transfer, we clarify the mechanism of TFSI-C$_n$ formation, and reveal new prospects for developing graphite based cathode.

cond-mat.mtrl-sci↗

arXiv2018

Half-metallicity in honeycomb-kagome-lattice Mg3C2 monolayer with carrier doping

To obtain high-performance spintronic devices with high integration density, two-dimensional (2D) half-metallic materials are eagerly pursued all along. Here, we propose a stable 2D material with a honeycomb-kagome lattice, i.e., the Mg3C2 monolayer, based on first-principles calculations. This monolayer is an anti-ferromagnetic (AFM) semiconductor at its ground state. We further demonstrate that a transition from AFM semiconductor to ferromagnetic half-metal in this 2D material can be induced by carrier (electron or hole) doping. This magnetic transition can be understood by the Stoner criterion. In addition, the half-metallicity arises from the 2pz orbitals of the carbon (C) atoms for the electron-doped system, but from the C 2px and 2py orbitals for the case of hole doping. Our findings highlight a new promising material with controllable magnetic and electronic properties toward 2D spintronic applications.

cond-mat.mtrl-sci↗

arXiv2017

Hopkinson peak and superparamagnetic effects in BaFe$_{12-x}$Ga$_x$O$_{19}$ nanoparticles

In this article, the thermomagnetic properties of a system of Ga-substituted barium hexaferrite nanoparticles ( ) prepared by ball milling were investigated. The thermomagnetic curves for the samples with x ranging from 0.0 to 1.0 exhibited sharp peaks with high magnetization just below TC (Hopkinson peaks). The height of the peak for our samples was similar or larger than previously observed or calculated values. Theoretical treatment of the experimental data demonstrated that the peaks are due to the effect of superparamagnetic relaxations of the magnetic particle. This effect was confirmed by hysteresis measurements at, and just below the temperature at which the peak occurred. Consequently, the particle diameters were calculated from the experimental data using a theoretical model based on the superparamagnetic behavior of a system of uniaxial, randomly oriented, single domain, non-interacting particles. The calculated diameters of 11 - 26 nm are less than the physical diameters determined from TEM measurements. The factors responsible for the low calculated values are discussed.

cond-mat.mtrl-sci↗

arXiv2010

The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry

The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a diamond crystal can be formed. We find that the diamond phase is never stable for our longer-ranged potential. At low temperatures and pressures, the fluid freezes into a body-centred-cubic solid that can be viewed as two interpenetrating diamond lattices with a weak interaction between the two sublattices. Upon compression, an orientationally ordered face-centred-cubic crystal becomes more stable than the body-centred-cubic crystal, and at higher temperatures a plastic face-centered-cubic phase is stabilized by the increased entropy due to orientational disorder. A similar phase diagram is found for the shorter-ranged potential, but at low temperatures and pressures, we also find a region over which the diamond phase is thermodynamically favored over the body-centred-cubic phase. The higher vibrational entropy of the diamond structure with respect to the body-centred-cubic solid explains why it is stable even though the enthalpy of the latter phase is lower. Some preliminary studies on the growth of the diamond structure starting from a crystal seed were performed. Even though the diamond phase is never thermodynamically stable for the longer-ranged model, direct coexistence simulations of the interface between the fluid and the body-centred-cubic crystal and between the fluid and the diamond crystal show that, at sufficiently low pressures, it is quite probable that in both cases the solid grows into a diamond crystal, albeit involving some defects. These results highlight the importance of kinetic effects in the formation of diamond crystals in systems of patchy particles.

cond-mat.mtrl-sci↗

arXiv2011

Electronic structure and symmetry of valence states of epitaxial NiTiSn and NiZr$_{0.5}$Hf$_{0.5}$Sn thin films by hard x-ray photoelectron spectroscopy

The electronic band structure of thin films and superlattices made of Heusler compounds with NiTiSn and NiZr$_{0.5}$Hf$_{0.5}$Sn composition was studied by means of polarization dependent hard x-ray photoelectron spectroscopy. The linear dichroism allowed to distinguish the symmetry of the valence states of the different types of layered structures. The films exhibit a larger amount of {\it "in-gap"} states compared to bulk samples. It is shown that the films and superlattices grown with NiTiSn as starting layer exhibit an electronic structure close to bulk materials.

cond-mat.mtrl-sci↗

arXiv2012

Perpendicularly magnetized Mn-Co-Ga-based thin films with high coercive field

Mn$_{3-x}$Co$_{x}$Ga epitaxial thin films were grown on MgO substrates by magnetron co-sputtering. Structures were tetragonal or cubic depending on Co content. Composition dependence of saturation magnetization and uniaxial magnetic anisotropy $K_u$ of the films were investigated. A high $K_u$ (1.2 MJ m$^{-3}$) was achieved for the Mn$_{2.6}$Co$_{0.3}$Ga$_{1.1}$ film with the magnetic moment 0.84$μ_B$. Valence band spectra were obtained by hard X-ray photoelectron spectroscopy. Sharp peaks in the cubic case, which were absent in the tetragonal case, prove that a van Hove singularity causes a band Jahn-Teller effect with tetragonal distortion. Observations agree well with the first-principles calculations.

cond-mat.mtrl-sci↗

arXiv2012

High pressure effect on structure, electronic structure and thermoelectric properties of MoS$_2$

We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals(vdW) to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electrical conductivities and significant values of the thermoelectric figure of merit over a wide temperature range. Our study supplies a new route to improve the thermoelectric performance of MoS$_2$ and of other transition metal dichalcogenides by applying hydrostatic pressure.

cond-mat.mtrl-sci↗

arXiv2012

Adsorption of lactic acid on chiral Pt surfaces - A Density Functional Theory study

The adsorption of the chiral molecule lactic acid on chiral Pt surfaces is studied by Density Functional Theory calculations. First we study the adsorption of L-lactic acid on the flat Pt(111) surface. Using the oPBE-vdW functional which includes van der Waals forces on an ab initio level, it is shown that the molecule has two binding sites, a carboxyl and the hydroxyl oxygen atoms. Since real chiral surfaces are (i) known to undergo thermal roughening that alters the distribution of kinks and step edges but not the overall chirality and (ii) kink sites and edge sites are usually the energetically most favored adsorption sites, we focus on two surfaces that allow qualitative sampling of the most probable adsorption sites. We hereby consider chiral surfaces exhibiting (111) facets, in particular Pt(321) and Pt(643). The binding sites are either both on kink sites - which is the case for Pt(321) or on one kink site - as on Pt(643). The binding energy of the molecule on the chiral surfaces is much higher than on the Pt(111) surface. We show that the carboxyl group interacts more strongly than the hydroxyl group with the kink sites. The results reveal rather small chiral selectivities on the order of 20 meV for the Pt(321) and Pt(643) surfaces. L-lactic acid is more stable on Pt(321)$^S$ than D-lactic acid, while the chiral selectivity is inverted on Pt(643)$^S$. The most stable adsorption configurations of L- and D-lactic acid are similar for Pt(321) but differ for Pt(643). We explore the impact of the different adsorption geometries on the work function which is important for field ion microscopy.

cond-mat.mtrl-sci↗

arXiv2012

Heat-induced damping modification in YIG/Pt hetero-structures

We experimentally demonstrate the manipulation of magnetization relaxation utilizing a temperature difference across the thickness of an yttrium iron garnet/platinum (YIG/Pt) hetero-structure: the damping is either increased or decreased depending on the sign of the temperature gradient. This effect might be explained by a thermally-induced spin torque on the magnetization precession. The heat-induced variation of the damping is detected by microwave techniques as well as by a DC voltage caused by spin pumping into the adjacent Pt layer and the subsequent conversion into a charge current by the inverse spin Hall effect.

cond-mat.mes-hall↗

arXiv2013

Alloying-related trends from first principles: An application to the Ti--Al--X--N system

Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a systematic overview of alloying trends when early-transition metals (Y, Zr, Nb, Hf, Ta) are added in the Ti$_{1-x}$Al$_x$N system, routinely used as a protective hard coating. The alloy lattice parameters tend to be larger than the corresponding linearised Vegard's estimation, with the largest deviation more than 2.5% obtained for Y$_{0.5}$Al$_{0.5}$N. The chemical strengthening is most pronounced for Ta and Nb, although also causing smallest elastic distortions of the lattice due to their atomic radii being comparable with Ti and Al. This is further supported by the analysis of the electronic density of states. Finally, mixing enthalpy as a measure of the driving force for decomposition into the stable constituents, is enhanced by adding Y, Zr and Nb, suggesting that the onset of spinodal decomposition will appear in these cases for lower thermal loads than for Hf and Ta alloyed Ti$_{1-x}$Al$_x$N.

cond-mat.mtrl-sci↗

arXiv2012

Magnetic and transport properties of tetragonal- or cubic-Heusler-type Co-substituted Mn-Ga epitaxial thin films

The composition dependence of the structural, magnetic, and transport properties of epitaxially grown Mn-Co-Ga films were investigated. The crystal structure was observed to change from tetragonal to cubic as the Co content was increased. In terms of the dependence of saturation magnetization on the Co content, relatively small value was obtained for the Mn$_{2.3}$Co$_{0.4}$Ga$_{1.3}$ film at a large {\it K}$_\textrm u$ value of 9.2 Merg/cm$^3$. Electrical resistivity of Mn-Co-Ga films was larger than that of pure Mn-Ga film. The maximum value of the resistivity was 490 $μΩ$cm for Mn$_{2.2}$Co$_{0.6}$Ga$_{1.2}$ film. The high resistivity of Mn-Co-Ga might be due to the presence of localized electron states in the films due to chemical disordering caused by the Co substitution.

cond-mat.mtrl-sci↗

arXiv2012

Electronic and crystalline structures of zero band-gap PdLuBi thin films grown epitaxially on MgO(100)

Thin films of the proposed topological insulator PdLuBi - a Heusler compound with the C1b structure - were prepared on Ta-Mo-buffered MgO(100) substrates by co-sputtering from PdBi2 and Lu targets. Epitaxial growth of high-quality PdLuBi films was confirmed by X-ray spectrometry and reflection high-energy electron diffraction. The root-mean-square roughness of the films was as low as 1.45 nm, although the films were deposited at high temperature. The film composition is close to the ideal stoichiometric ratio. The valence band spectra of the PdLuBi films, observed by hard X-ray photoelectron spectroscopy, correspond perfectly to the ab-initio-calculated density of states.

cond-mat.mtrl-sci↗