# Physics - Materials Science Publications (50)

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## Physics - Materials Science Publications

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and quenching of a crystalline silicon model through the Car-Parrinello molecular dynamics (CPMD), we generate several different $a$-Si samples, in which three-fold ($T_3$), five-fold ($T_5$), and anomalous four-fold ($T_{4a}$) defects are contained. Using the samples, we clarify how the disordered structure of $a$-Si affects the characters of its density of states (DOS). Read More

The aim of this paper is to present a linear viscoelastic model based on Prabhakar fractional operators. In particular, we propose a modification of the classical fractional Maxwell model, in which we replace the Caputo derivative with the Prabhakar one. Furthermore, we also discuss how to recover a formal equivalence between the new model and the known classical models of linear viscoelasticity by means of a suitable choice of the parameters in the Prabhakar derivative. Read More

We propose that the topological semimetal features can co-exist with ferromagnetic ground state in vanadium-phosphorous-oxide $\beta$-V$_2$OPO$_4$ compound from first-principles calculations. In this magnetic system with inversion symmetry, the direction of magnetization is able to manipulate the symmetric protected band structures from a node-line type to a Weyl one in the presence of spin-orbital-coupling. The node-line semimetal phase is protected by the mirror symmetry with the reflection-invariant plane perpendicular to magnetic order. Read More

This work explores the Zn vacancy in ZnO using hybrid density functional theory calculations. The Zn vacancy is predicted to be an exceedingly deep polaronic acceptor that can bind a localized hole on each of the four nearest-neighbor O ions. The hole localization is accompanied by a distinct outward relaxation of the O ions, which leads to lower symmetry and reduced formation energy. Read More

We report a theoretical investigation of extremely high field transport in an emerging widebandgap material $\beta-Ga_2O_3$ from first principles. The signature high-field effect explored here is impact ionization. Interaction between a ground-state electron and an excited electron is computed from the matrix elements of a screened Coulomb operator. Read More

Noise and decoherence due to spurious two-level systems (TLS) located at material interfaces is a long-standing issue in solid state quantum technologies. Efforts to mitigate the effects of TLS have been hampered by a lack of surface analysis tools sensitive enough to identify their chemical and physical nature. Here we measure the dielectric loss, frequency noise and electron spin resonance (ESR) spectrum in superconducting resonators and demonstrate that desorption of surface spins is accompanied by an almost tenfold reduction in the frequency noise. Read More

We have used scanning tunneling microscopy and spectroscopy to resolve the spatial variation of the density of states of twisted graphene layers on top of a highly oriented pyrolytic graphite substrate. Owing to the twist a moire pattern develops with a periodicity that is substantially larger than the periodicity of a single layer graphene. The twisted graphene layer has electronic properties that are distinctly different from that of a single layer graphene due to the nonzero interlayer coupling. Read More

We present the direct measurements of magnetoexciton transport. Excitons give the opportunity to realize the high magnetic field regime for composite bosons with magnetic fields of a few Tesla. Long lifetimes of indirect excitons allow the study kinetics of magnetoexciton transport with time-resolved optical imaging of exciton photoluminescence. Read More

We theoretically study the oscillatory dynamics of a vortex core in a ferrimagnetic disk near its angular momentum compensation point, where the spin density vanishes but the magnetization is finite. Due to the finite magnetostatic energy, a ferrimagnetic disk of suitable geometry can support a vortex as a ground state similar to a ferromagnetic disk. In the vicinity of the angular momentum compensation point, the dynamics of the vortex resembles that of an antiferromagnetic vortex, which is described by the equations of motion analogous to Newton's second law for the motion of particles. Read More

Based on the first-principles calculations, we investigated the ferroelectric properties of two-dimensional (2D) Group-IV tellurides XTe (X=SM, Ge and Sn), with a focus on GeTe. 2D Group-IV tellurides energetically prefer a new orthorhombic phase with a highly puckered structure and an in-plane spontaneous polarization. The intrinsic Curie temperature Tc of monolayer GeTe is as high as 290 K and can be further enhanced to 524 K by applying a biaxial tensile strain of 3%. Read More

Magnetic skyrmions are topologically-protected spin textures with attractive properties suitable for high-density and low-power spintronic device applications. Much effort has been dedicated to understanding the dynamical behaviours of the magnetic skyrmions. However, experimental observation of the ultrafast dynamics of this chiral magnetic texture in real space, which is the hallmark of its quasiparticle nature, has so far remained elusive. Read More

The quantum anomalous Hall (QAH) phase is a novel topological state of matter characterized by a nonzero quantized Hall conductivity without an external magnetic field. The realizations of QAH effect, however, are experimentally challengeable. Based on ab initio calculations, here we propose an intrinsic QAH phase in DCA Kagome lattice. Read More

The subject of topological materials has attracted immense attention in condensed-matter physics, because they host new quantum states of matter containing Dirac, Majorana, or Weyl fermions. Although Majorana fermions can only exist on the surface of topological superconductors, Dirac and Weyl fermions can be realized in both 2D and 3D materials. The latter are semimetals with Dirac/Weyl cones either not tilted (type I) or tilted (type II). Read More

**Authors:**R. Takagi, D. Morikawa, K. Karube, N. Kanazawa, K. Shibata, G. Tatara, Y. Tokunaga, T. Arima, Y. Taguchi, Y. Tokura, S. Seki

Propagation character of spin wave was investigated for chiral magnets FeGe and Co-Zn-Mn alloys, which can host magnetic skyrmions near room temperature. On the basis of the frequency shift between counter-propagating spin waves, the magnitude and sign of Dzyaloshinskii-Moriya (DM) interaction were directly evaluated. The obtained magnetic parameters quantitatively account for the size and helicity of skyrmions as well as their materials variation, proving that the DM interaction plays a decisive role in the skyrmion formation in this class of room-temperature chiral magnets. Read More

We theoretically demonstrate how competition between band inversion and spin-orbit coupling (SOC) results in nontrivial evolution of band topology, taking antiperovskite Ba$_3$SnO as a prototype material. A key observation is that when the band inversion dominates over SOC, there appear "twin" Dirac cones in the band structure. Due to the twin Dirac cones, the band shows highly peculiar structure in which the upper cone of one of the twin continuously transforms to the lower cone of the other. Read More

A climate mitigation comprehensive solution is presented through the first high yield, low energy synthesis of macroscopic length carbon nanotubes (CNT) wool from CO2 by molten carbonate electrolysis, suitable for weaving into carbon composites and textiles. Growing CO2 concentrations, the concurrent climate change and species extinction can be addressed if CO2 becomes a sought resource rather than a greenhouse pollutant. Inexpensive carbon composites formed from carbon wool as a lighter metal, textiles and cement replacement comprise a major market sink to compactly store transformed anthropogenic CO2. Read More

**Authors:**Junxue Li, Guoqiang Yu, Chi Tang, Yizhou Liu, Zhong Shi, Yawen Liu, Aryan Navabi, Mohammed Aldosary, Qiming Shao, Kang L. Wang, Roger Lake, Jing Shi

**Category:**Physics - Materials Science

Electrical currents in a magnetic insulator/heavy metal heterostructure can induce two simultaneous effects, namely, spin Hall magnetoresistance (SMR) on the heavy metal side and spin-orbit torques (SOTs) on the magnetic insulator side. Within the framework of the pure spin current model based on the bulk spin Hall effect (SHE), the ratio of the spin Hall-induced anomalous Hall effect (SH-AHE) to SMR should be equal to the ratio of the field-like torque (FLT) to damping-like torque (DLT). We perform a quantitative study of SMR, SH-AHE, and SOTs in a series of thulium iron garnet/platinum or Tm3Fe5O12/Pt heterostructures with different Tm3Fe5O12 thicknesses, where Tm3Fe5O12 is a ferrimagnetic insulator with perpendicular magnetic anisotropy. Read More

Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl, we investigate magnetic and charge-ordered phases that emerge in an extended two-orbital Hubbard model on the anisotropic triangular lattice at $3/4$ filling. This model takes into account the presence of two organic BEDT-TTF molecules, which form a dimer on each site of the lattice, and includes short-range intramolecular and intermolecular interactions and hoppings. By using variational wave functions and quantum Monte Carlo techniques, we find two polar states with charge disproportionation inside the dimer, hinting to ferroelectricity. Read More

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended for non-negative spectral functions. In that way, all matrix elements of the Green's function matrix can be analytically continued; we introduce a computationally cheap element-wise method for this purpose. Read More

We evaluate the performance of four machine learning methods for modeling and predicting FCC solute diffusion barriers. More than 200 FCC solute diffusion barriers from previous density functional theory (DFT) calculations served as our dataset to train four machine learning methods: linear regression (LR), decision tree (DT), Gaussian kernel ridge regression (GKRR), and artificial neural network (ANN). We separately optimize key physical descriptors favored by each method to model diffusion barriers. Read More

The present paper extends the thermodynamic dislocation theory developed by Langer, Bouchbinder, and Lookmann to non-uniform plastic deformations. The free energy density as well as the positive definite dissipation function are proposed. The governing equations are derived from the variational equation. Read More

We show that compounds in a family that possess time-reversal symmetry and share a non-centrosymmetric cubic structure with the space group F-43m (No. 216) host robust ideal Weyl semi-metal fermions with desirable topologically protected features. The candidates in this family are compounds with different chemical formulas AB2, ABC, ABC2, and ABCD and their Fermi levels are predominantly populated by nontrivial Weyl fermions. Read More

To investigate the electronic structure of Weyl semimetals Ta$Pn$ ($Pn=$ P, As), optical conductivity [$\sigma(\omega)$] spectra are measured over a wide range of photon energies and temperatures, and these measured values are compared with band calculations. Two significant structures can be observed: a bending structure at $\hbar\omega\sim$ 85 meV in TaAs, and peaks at $\hbar\omega\sim$ 50 meV (TaP) and $\sim$ 30 meV (TaAs). The bending structure can be explained by the interband transition between saddle points connecting a set of $W_2$ Weyl points. Read More

Starting from a Langevin formulation of a thermally perturbed nonlinear elastic model of the ferroelectric smectic-C$^*$ (SmC${*}$) liquid crystals in the presence of an electric field, this article characterizes the hitherto unexplored dynamical phase transition from a thermo-electrically forced ferroelectric SmC${}^{*}$ phase to a chiral nematic liquid crystalline phase and vice versa. The theoretical analysis is based on a combination of dynamic renormalization (DRG) and numerical simulation of the emergent model. While the DRG architecture predicts a generic transition to the Kardar-Parisi-Zhang (KPZ) universality class at dynamic equilibrium, in agreement with recent experiments, the numerical simulations of the model show simultaneous existence of two phases, one a "subdiffusive" (SD) phase characterized by a dynamical exponent value of 1, and the other a KPZ phase, characterized by a dynamical exponent value of 1. Read More

We have carried out a series of helium atom scattering measurements in order to characterise the adsorption properties of hydrogen on antimony(111). Molecular hydrogen does not adsorb at temperatures above 110 K in contrast to pre-dissociated atomic hydrogen. Depending on the substrate temperature, two different adlayer phases of atomic hydrogen on Sb(111) occur. Read More

Recent experiments on mixed liquid crystals have highlighted the hugely significant role of ferromagnetic nanoparticle impurities in defining the nematic-smectic-A phase transition point. Structured around a Flory-Huggins free energy of isotropic mixing and Landau-de Gennes free energy, this article presents a phenomenological mean-field model that quantifies the role of such impurities in analyzing thermodynamic phases, in a mixture of thermotropic smectic liquid crystal and ferromagnetic nanoparticles. First we discuss the impact of ferromagnetic nanoparticles on the isotropic-ferronematic and ferronematic-ferrosmectic phase transitions and their transition temperatures. Read More

Interface widely exists in carbon nanotube (CNT) assembly materials, taking place at different length scales. It determines severely the mechanical properties of these assembly materials. Here I assess the mechanical properties of individual CNTs and CNT bundles, the inter-layer or inter-shell mechanics in multi-walled CNTs, the shear properties between adjacent CNTs, and the assembly-dependent mechanical and multifunctional properties of macroscopic CNT fibers and films. Read More

Electronic properties and lattice vibrations are supposed to be strongly correlated in metal-halide perovskites, due to the "soft" fluctuating nature of their crystal lattice. Thus, unveiling electron-phonon coupling dynamics upon ultra-fast photoexcitation is necessary for understanding the optoelectronic behaviour of the semiconductor. Here, we use impulsive vibrational spectroscopy to reveal ground and excited state vibrational modes of methylammonium lead-bromide perovskite. Read More

Pore space characteristics of biochars may vary depending on the used raw material and processing technology. Pore structure has significant effects on the water retention properties of biochar amended soils. In this work, several biochars were characterized with three-dimensional imaging and image analysis. Read More

The experimental limitations in signal enhancement, and spatial resolution in spectroscopic imaging have been always a challenging task in the application of near field spectroscopy for nanostructured materials in the sub diffraction limit. In addition, the scattering efficiency also plays an important role in improving signal enhancement and contrast of the spectroscopic imaging of nanostructures by scattering of light. We report the effect of scattering efficiency in the Raman intensity enhancement, and contrast generation in near field tip enhanced Raman spectroscopic (TERS) imaging of one higher in dimensional inorganic crystalline nanostructures of Si and AlN having large variation in polarizability change. Read More

The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of crystal structures comprising more than several tens of atoms in the unit cell still remains difficult due to the many degrees of freedom, which increase exponentially with the number of atoms. Here we show that when some experimental data is available, even if it is totally insufficient for conventional structure analysis, it can be utilized to support and substantially accelerate structure simulation. Read More

We discuss peculiarities of bulk and surface polaritons propagating in a composite magnetic-semiconductor superlattice influenced by an external static magnetic field. Three particular configurations of magnetization, namely the Voigt, polar and Faraday geometries are considered. In the long-wavelength limit, involving the effective medium theory, the proposed superlattice is described as an anisotropic uniform medium defined by the tensors of effective permittivity and effective permeability. Read More

A machine learning approach that we term that the Stochastic Replica Voting Machine (SRVM) algorithm is presented and applied to a binary and a 3-class classification problems in materials science. Here, we employ SRVM to predict candidate compounds capable of forming cubic Perovskite (ABX3) structure and further classify binary (AB) solids. The results of our binary and ternary classifications compared to those obtained by the SVM algorithm. Read More

Extremely large magnetoresistance (XMR), observed in transition metal dichalcogendies, WTe$_2$, has attracted recently a great deal of research interests as it shows no sign of saturation up to the magnetic field as high as 60 T, in addition to the presence of type-II Weyl fermions. Currently, there has been a lot of discussion on the role of band structure changes on the temperature dependent XMR in this compound. In this contribution, we study the band structure of WTe$_2$ using angle-resolved photoemission spectroscopy (ARPES) and first-principle calculations to demonstrate that the temperature dependent band structure has no substantial effect on the temperature dependent XMR as our measurements do not show band structure changes on increasing the sample temperature between 20 and 130 K. Read More

High quality electrical contact to semiconducting transition metal dichalcogenides (TMDCs) such as $MoS_2$ is key to unlocking their unique electronic and optoelectronic properties for fundamental research and device applications. Despite extensive experimental and theoretical efforts reliable ohmic contact to doped TMDCs remains elusive and would benefit from a better understanding of the underlying physics of the metal-TMDC interface. Here we present measurements of the atomic-scale energy band diagram of junctions between various metals and heavily doped monolayer $MoS_2$ using ultra-high vacuum scanning tunneling microscopy (UHV-STM). Read More

We report on the first integration of an antiferromagnetic Heusler compound acting as a pinning layer into magnetic tunneling junctions. The antiferromagnet Ru$_2$MnGe is used to pin the magnetization direction of a ferromagnetic Fe layer in MgO based thin film tunnelling magnetoresistance stacks. The samples were prepared using magnetron co-sputtering. Read More

The use of Standard Reference Materials (SRM) from the National Institute of Standards and Technology (NIST) for quantitative analysis of chemical composition using Synchrotron based X-Ray Florescence (SR-XRF) and Scanning Transmission X-Ray Microscopy (STXM) is common. These standards however can suffer from inhomogeneity in chemical composition and thickness and often require further calculations, based on sample mounting and detector geometry, to obtain quantitative results. These inhomogeneities negatively impact the reproducibility of the measurements and the quantitative measure itself. Read More

We present a comprehensive study of the band structure of two- and three-dimensional hexagonal layered materials using Landau Level optical Hall effect spectroscopy investigations, employing graphene and graphite as model systems. We study inter-Landau-level transitions in highly oriented pyrolytic graphite and a stack of multilayer graphene on C-face 6\textit{H}-SiC, using data from reflection-type optical Hall effect measurements in the mid-infrared spectral range at sample temperatures of $T=1.5$~K and magnetic fields up to $B=8$~T. Read More

Under irradiation, SiC develops damage commonly referred to as black spot defects, which are speculated to be self-interstitial atom clusters. To understand the evolution of these defect clusters and their impacts (e.g. Read More

Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration that have been predicted for the first time, by using DFT at the B3LYP level. Such carbon Cn-q structures (where, n=20, 42, 48 and 60), combine states of hybridization sp1 and sp2, for the formation of bonds. Read More

The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1 kcal/mol. Quantum Monte Carlo (QMC) is a promising (albeit lengthy) first-principles method for this and we are now beyond the dawn of QMC benchmarks for these systems, since hydrogen dissociation on Cu(111) has been studied with quite adequate accuracy in two improving QMC studies Hoggan ArXiv 2015, K. Read More

Glass corrosion is a crucial problem in keeping and conservation of beadworks in museums. All kinds of glass beads undergo deterioration but blue-green lead-potassium glass beads of the 19th century are subjected to the destruction to the greatest extent. Blue-green lead-potassium glass beads of the 19th century obtained from exhibits kept in Russian museums were studied with the purpose to determine the causes of the observed phenomenon. Read More

Atomic Force Microscopy (AFM) allows to probe matter at atomic scale by measuring the perturbation of a nanomechanical oscillator induced by near-field interaction forces. The quest to improve sensitivity and resolution of AFM has forced the introduction of a new class of resonators with dimensions well below the micrometer scale. In this context, nanotube resonators are the ultimate mechanical oscillators because of their one dimensional nature, small mass and almost perfect crystallinity, coupled to the possibility of functionalisation, these properties make them the perfect candidates as ultra sensitive, on-demand force sensors. Read More

Skyrmions are localized, topologically non-trivial spin structures which have raised high hopes for future spintronic applications. A key issue is skyrmion stability with respect to annihilation into the ferromagnetic state. Energy barriers for this collapse have been calculated taking only nearest neighbor exchange interactions into account. Read More

To sum up, we show in the present paper that magnetic response in Nb$_2$O$_2$F$_3$ at the high-temperatures ($T>$90 K) is related to the orbital selective regime, when part of the electrons form molecular orbitals while other electrons have local magnetic moments. The charge disproportionation, which occurs at $T\sim$90 K is seen in the GGA calculations, but its degree ($\delta n \sim 0.1$ electron) is far from what one would expect from naive expectations based on the formal ionic valences. Read More

Recent discovery [Nature 534, 241 (2016)] of FeO$_2$, which can be an important ingredient of the Earth's lower mantle and which in particular may serve as an extra source of oxygen and water at the Earth's surface and atmosphere, opens new perspectives for geophysics and geochemistry, but this is also an extremely interesting material from physical point of view. We found that in contrast to naive expectations Fe is nearly 3+ in this material, which strongly affects its magnetic properties and makes it qualitatively different from well known sulfide analogue - FeS$_2$. Doping, which is most likely to occur in the Earth's mantle, makes FeO$_2$ much more magnetic. Read More

The ratio of directional strength-to-stiffness is important in governing the relative order in which individual crystals within a polycrystalline aggregate will yield as the aggregate is loaded. In this paper, a strength-to-stiffness parameter is formulated for multiaxial loading that extends the development of Wong and Dawson for uniaxial loading. Building on the principle of strength-to-stiffness, a methodology for predicting the macroscopic stresses at which elements in a finite element mesh yield is developed. Read More

The study of energy transport properties in heterogeneous materials has attracted scientific interest for more than a century, and it continues to offer fundamental and rich questions. One of the unanswered challenges is to extend Anderson theory for uncorrelated and fully disordered lattices in condensed-matter systems to physical settings in which additional effects compete with disorder. Specifically, the effect of strong nonlinearity has been largely unexplored experimentally, partly due to the paucity of testbeds that can combine the effect of disorder and nonlinearity in a controllable manner. Read More

We investigated the effect of out-of-plane crumpling on the mechanical response of graphene membranes. In our experiments, stress was applied to graphene membranes using pressurized gas while the strain state was monitored through two complementary techniques: interferometric profilometry and Raman spectroscopy. By comparing the data obtained through these two techniques, we determined the geometric hidden area which quantifies the crumpling strength. Read More

A new class of phenomena stemming from topological states of quantum matter has recently found a variety of analogies in classical systems. Spin-locking and one-way propagation have been shown to drastically alter our view on scattering of electromagnetic waves, thus offering an unprecedented robustness to defects and disorder. Despite these successes, bringing these new ideas to practical grounds meets a number of serious limitations. Read More