Physics - Materials Science Publications (50)


Physics - Materials Science Publications

The divacancies in SiC are a family of paramagnetic defects that show promise for quantum communication technologies due to their long-lived electron spin coherence and their optical addressability at near-telecom wavelengths. Nonetheless, a mechanism for high-fidelity spin-to-photon conversation, which is a crucial prerequisite for such technologies, has not yet been demonstrated. Here we demonstrate a high-fidelity spin-to-photon interface in isolated divacancies in epitaxial films of 3C-SiC and 4H-SiC. Read More

Weyl semimetals are conductors whose low-energy bulk excitations are Weyl fermions, whereas their surfaces possess metallic Fermi arc surface states. These Fermi arc surface states are protected by a topological invariant associated with the bulk electronic wavefunctions of the material. Recently, it has been shown that the TaAs and NbAs classes of materials harbor such a state of topological matter. Read More

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are well-described by the temperature dependence of the Frenkel (hopping) frequency. The agreement between predicted and calculated thermodynamic properties is seen in the notably wide range of temperature spanning tens of thousands of Kelvin. Read More

Bulk quantum materials based on zero-dimensional (0D) lead-free organic tin halide perovskites have been developed for the first time, which give broadband Gaussian-shaped and strongly Stokes shifted emissions with quantum efficiencies of up to near-unity at room temperature due to excited state structural reorganization. Read More

We have computationally investigated absorption spectra of a specifically configured set of graphene-based molecules involving (1) a sp2 bare graphene sheet; (2) framed graphene sheets containing different chemical addends terminating dangling bonds of edge atoms but keeping sp2 configured basal plane; and (3) bulk sp3 graphene sheets resulted from the chemical modification occurred at not only the bare sheet circumference but at its basal plane as well. Framed molecules, open-shell by nature, present different kinds of reduced graphene oxides and present the main building blocks of graphene quantum dots. Closed-shell bulk molecules present models of nanosize graphene oxide. Read More

In a recently published article [1], Ranga P. Dias & Isaac F. Silvera have reported the visual evidence of metallic hydrogen concomitantly with its characterization at a pressure of 495 GPa and low temperatures. Read More

We explore the collective electronic excitations of bilayer molybdenum disulfide (MoS$_2$) using the density functional theory together with the random phase approximation. The many-body dielectric function and electron energy-loss spectra are calculated using an {\it ab initio} based model involving material-realistic physical properties. The electron energy-loss function of bilayer MoS$_2$ system is found to be sensitive to either electron or hole doping and it is owing to the fact that the Kohn-Sham band dispersions are not symmetric for energies above and below the zero Fermi level. Read More

Cooling oxygen-deficient strontium titanate to liquid-helium temperature leads to a decrease in its electrical resistivity by several orders of magnitude. The temperature dependence of resistivity follows a rough T$^{3}$ behavior before becoming T$^{2}$ in the low-temperature limit, as expected in a Fermi liquid. Here, we show that the roughly cubic resistivity above 100K corresponds to a regime where the quasi-particle mean-free-path is shorter than the electron wave-length and the interatomic distance. Read More

We report the synthesis and structural characterisation of the molecular framework copper(I) hexacyanocobaltate(III), Cu$_3$[Co(CN)$_6$], which we find to be isostructural to H$_3$[Co(CN)$_6$] and the colossal negative thermal expansion material Ag$_3$[Co(CN)$_6$]. Using synchrotron X-ray powder diffraction measurements, we find strong positive and negative thermal expansion behaviour respectively perpendicular and parallel to the trigonal crystal axis: $\alpha_a$ = 25.4(5)\,MK$^{-1}$ and $\alpha_c$ = $-$43. Read More

We investigate the effect of the Dzyaloshinskii Moriya interaction (DMI) on magnetic domain nucleation in a ferromagnetic thin film with perpendicular magnetic anisotropy. We propose an extended droplet model to determine the nucleation field as a function of the in-plane field. The model can explain the experimentally observed nucleation in a CoNi microstrip with the interfacial DMI. Read More

The purpose of this short contribution is to report on the development of a Spectral Neighbor Analysis Potential (SNAP) for tungsten. We have focused on the characterization of elastic and defect properties of the pure material in order to support molecular dynamics simulations of plasma-facing materials in fusion reactors. A parallel genetic algorithm approach was used to efficiently search for fitting parameters optimized against a large number of objective functions. Read More

Quantum anomalous Hall (QAH) insulator is a topological phase which exhibits chiral edge states in the absence of magnetic field. The celebrated Haldane model is the first example of QAH effect, but difficult to realize. Here, we predict the two-dimensional single-atomic-layer V2O3 with a honeycomb-Kagome structure is a QAH insulator with a large band gap (large than 0. Read More

We introduce antiferroelectric topological insulators as a new class of functional materials in which an electric field can be used to control topological order and induce topological phase transitions. Using first principles methods, we predict that several orthorhombic members of an $ABC$ family of compounds are antiferroelectric topological insulators. We also show that epitaxial strain and hydrostatic pressure can be used to tune the topological order and the band gap of these $ABC$ compounds. Read More

The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic tight-binding model that offers an efficient and accurate description of single-particle electronic states in a wide spectral region up to the mid-UV. The strong ($\lambda=0. Read More

We report on temperature-dependent magnetospectroscopy of two HgTe/CdHgTe quantum wells below and above the critical well thickness $d_c$. Our results, obtained in magnetic fields up to 16 T and temperature range from 2 K to 150 K, clearly indicate a change of the band-gap energy with temperature. The quantum well wider than $d_c$ evidences a temperature-driven transition from topological insulator to semiconductor phases. Read More

We have measured the optically injected excess carrier lifetime in silicon using photoexcited muon spin spectroscopy. Positive muons implanted deep in a wafer can interact with the excess carriers and directly probe the bulk carrier lifetime whilst minimizing the effect from surface recombination. The method is based on the relaxation rate of muon spin asymmetry, which strongly depends on the excess carrier concentration. Read More

Strontium doping transforms manganites of type La(1-x)Sr(x)MnO(3) from an insulating antiferromagnet (x=0) to a metallic ferromagnet (x>0.16) due to the induced charge carriers (holes). Neutron scattering experiments were employed to investigate the effect of Sr doping on a tailor-made compound of composition La(0. Read More

GaV$_4$S$_8$ is a multiferroic semiconductor hosting N{\'e}el-type magnetic skyrmions dressed with electric polarization. At T$_s$ = 42K, the compound undergoes a structural phase transition of weakly first-order, from a non-centrosymmetric cubic phase at high temperatures to a polar rhombohedral structure at low temperatures. Below T$_s$, ferroelectric domains are formed with the electric polarization pointing along any of the four $\left< 111 \right>$ axes. Read More

Utilizing a combination of low-temperature scanning tunneling microscopy/spectroscopy (STM/STS) and electronic structure calculations, we characterize the structural and electronic properties of single atomic vacancies within several monolayers of the surface of black phosphorus. With a combination of experimental analysis and tight-binding calculations, we illustrate that we can depth profile these vacancies and assign them to specific sublattices within the unit cell. Measurements reveal that the single vacancies exhibit strongly anisotropic and highly delocalized charge density, laterally extended up to 20 atomic unit cells. Read More

Metal catalysts supporting the growth of Single Wall Carbon Nanotubes display different carbon solubilities and chemical reactivities. In order to specifically assess the role of carbon solubility, we take advantage of the physical transparency of a tight binding model established for Ni-C alloys, to develop metal carbon models where all properties, except carbon solubility, are similar. These models are used to analyze carbon incorporation mechanisms, modifications of metal / carbon wall interfacial properties induced thereby, and the associated nanotube growth mechanisms. Read More

We have fabricated oxygen deficient polycrystalline ZnO films by the rf sputtering deposition method. To systematically investigate the charge transport mechanisms in these samples, the electrical resistivities have been measured over a wide range of temperature from 300 K down to liquid-helium temperatures. We found that below about 100 K, the variable-range-hopping (VRH) conduction processes govern the charge transport properties. Read More

Magnetic domain wall (DW) motion induced by a localized Gaussian temperature profile is studied in a Permalloy nanostrip within the framework of the stochastic Landau-Lifshitz-Bloch equation. The different contributions to thermally induced DW motion, entropic torque and magnonic spin transfer torque, are isolated and compared. The analysis of magnonic spin transfer torque includes a description of thermally excited magnons in the sample. Read More

In this theoretical study, we explore the manner in which the quantum correction due to weak localization is suppressed in weakly-disordered graphene, when it is subjected to the application of a non-zero voltage. Using a nonequilibrium Green function approach, we address the scattering generated by the disorder up to the level of the maximally crossed diagrams, hereby capturing the interference among different, impurity-defined, Feynman paths. Our calculations of the charge current, and of the resulting differential conductance, reveal the logarithmic divergence typical of weak localization in linear transport. Read More

A comprehensive study on the evolution of Stoner factor with doping concentration for various doped 122 systems (like BaFe$_2$As$_2$, SrFe$_2$As$_2$) of Fe-based superconductors is presented. Our first principles electronic structure calculations reveal that for Co/Ru (electron or iso-electronic) doping at Fe sites or P doping at As sites result in a reduction of Stoner factor with increasing doping concentration. On the contrary, in case of Na/K (hole) doping at the Ba sites, Stoner factor is enhanced for higher doping concentrations. Read More

Novel phenomena appear when two different oxide materials are combined together to form an interface. For example, at the interface of LaAlO3/SrTiO3, two dimensional conductive states form to avoid the polar discontinuity and magnetic properties are found at such interface. In this work, we propose a new type of interface between two nonmagnetic and nonpolar oxides that could host a conductive state with magnetic properties, where it is the ferroelectric polarization discontinuity instead of the polar discontinuity that leads to the charge transfer, forming the interfacial conductive or magnetic states. Read More

We study the effects of electrostatic gating on the magnetization auto-oscillations induced by the local injection of electric current into a ferromagnet/heavy metal bilayer. We find that the characteristic currents required for the excitation, the intensity and the spectral characteristics of the generated dynamical states can be tuned by the voltage applied to the metallic gate separated from the bilayer by a thin insulating layer. We show that the effect of electrostatic gating becomes enhanced in the strongly nonlinear oscillation regime at sufficiently large driving currents. Read More

The interface formation between copper phthalocyanine (CuPc) and two representative metal substrates, i.e., Au and Co, was investigated by the combination of ultraviolet photoelectron spectroscopy and inverse photoelectron spectroscopy. Read More

The energy efficiency and power of a three-terminal thermoelectric nanodevice are studied by considering elastic tunneling through a single quantum dot. Facilitated by the three-terminal geometry, the nanodevice is able to generate simultaneously two electric powers by utilizing only one heat current. These two electric powers can add up to the total output power and energy efficiency in a constructive or destructive way, depending on their signs. Read More

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with transition T*~330 K. Temperature dependent structural measurements reveal a persistent tetragonal structure with smooth changes in the atomic displacement parameters (ADPs) on crossing T*. Read More

The geometrically frustrated two dimensional triangular lattice magnets A${_4}$B'B${_2}$O$_{12}$ (A = Ba, Sr, La; B' = Co, Ni, Mn; B = W, Re) have been studied by x-ray diffraction, AC and DC susceptibilities, powder neutron diffraction, and specific heat measurements. The results reveal that (i) the samples containing Co$^{2+}$ (effective spin-1/2) and Ni$^{2+}$ (spin-1) ions with small spin numbers exhibit ferromagnetic (FM) ordering while the sample containing Mn$^{2+}$ (spin-5/2) ions with a large spin number exhibits antiferromagnetic (AFM) ordering. We ascribe these spin number manipulated ground states to the competition between the AFM B'-O-O-B' and FM B'-O-B-O-B' superexchange interactions; (ii) the chemical pressure introduced into the Co containing samples through the replacement of different size ions on the A site finely tunes the FM ordering temperature of the system. Read More

We study the evolution of helical magnetism in MnGe chiral magnet upon partial substitution of Mn for non magnetic 3d-Co and 4d-Rh ions. At high doping levels, we observe spin helices with very long periods -more than ten times larger than in the pure compound- and sizable ordered moments. This behavior calls for a change in the energy balance of interactions leading to the stabilization of the observed magnetic structures. Read More

Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical semiconductor, therefore, it has more extensive application. Read More

We demonstrate from a fundamental perspective the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. Remarkably, we find a robust presence and connection with pairs of topologically induced Dirac points in a primitive-rectangular lattice using a $p$-type tight-binding approximation. We provide a transparent analysis of two-dimensional primitive-rectangular and square Bravais lattices whose basic implications generalize to more complex structures. Read More

We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form that is logically separated from model-specific data such as the thermodynamic free energy density and mobility functions. Free energy terms contributing to a phase-field model are abstracted into self-contained objects that can be dynamically combined at simulation run time. Read More

We address the electronic structure of the surface states of topological insulator thin films with embedded local non-magnetic and magnetic impurities. Using the $T$-matrix expansion of the real space Green's function, we derive the local density of electrons states and corresponding spin resolved densities. We show that the effects of the impurities can be tuned by applying an electric field between the surface layers. Read More

Interfacial charge separation and recombination at heterojunctions of monolayer transition metal dichalcogenides (TMDCs) are of interest to two dimensional optoelectronic technologies. These processes can involve large changes in parallel momentum vector due to the confinement of electrons and holes to the K-valleys in each layer. Since these high-momentum valleys are usually not aligned across the interface of two TMDC monolayers, how parallel momentum is conserved in the charge separation or recombination process becomes a key question. Read More

Flexible fully transparent diodes with high rectification ratio of 5 e 8 are fabricated with all oxide materials at low temperature. The devices are optically transparent in visible spectra range and electrically robust while mechanically bending. Distinguished from other diodes, these diodes utilize diode-connected thin-film transistor architecture and follow field-effect principles. Read More

We use a combination of neutron and X-ray total scattering measurements together with pair distribution function (PDF) analysis to characterise the variation in local structure across the orbital order--disorder transition in LaMnO$_3$. Our experimental data are inconsistent with a conventional order--disorder description of the transition, and reflect instead the existence of a discontinuous change in local structure between ordered and disordered states. Within the orbital-ordered regime, the neutron and X-ray PDFs are best described by a local structure model with the same local orbital arrangements as those observed in the average (long-range) crystal structure. Read More

The development of advanced spintronics devices hinges on the efficient generation and utilization of pure spin current. In materials with large spin-orbit coupling, the spin Hall effect may convert charge current to pure spin current and a large conversion efficiency, which is quantified by spin Hall angle (SHA), is desirable for the realization of miniaturized and energy efficient spintronic devices. Here, we report a giant SHA in beta-tungsten (\b{eta}-W) thin films in Sub/W(t)/Co20Fe60B20(3 nm)/SiO2(2 nm) heterostructures with variable W thickness. Read More

In the present work, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently bonded materials, and thus, the heating of atomic lattice. Utilizing this dependence, we test various models of electron-ion coupling. Read More

It was recently shown that nonsymmorphic space group symmetries can protect novel \textit{surface} states with hourglass-like dispersions. In this paper, we show that such hourglass-like dispersions can also appear in the \textit{bulk} dispersions of systems which respect nonsymmorphic symmetries. Specifically, we construct 2D and 3D lattice models featuring hourglass-like dispersions in the bulk, which are protected by nonsymmorphic and time-reversal symmetries. Read More

When an ordered spin system of a given dimensionality undergoes a second order phase transition the dependence of the order parameter i.e. magnetization on temperature can be well-described by thermal excitations of elementary collective spin excitations (magnons). Read More

Gas molecules trapped between graphene and various substrates in the form of bubbles are observed experimentally. The study of these bubbles is useful in determining the elastic and mechanical properties of graphene, adhesion energy between graphene and substrate, and manipulating the electronic properties via strain engineering. In our numerical simulations, we use a simple description of elastic potential and adhesion energy to show that for small gas bubbles ($\sim 10$ nm) the van der Waals pressure is in the order of 1 GPa. Read More

The analogy between mechanical and electromagnetic resonators has been a celebrated paradigm of science and engineering. Exploration of this analogy in recent years has resulted in several exciting research directions, including cavity optomechanics[1], phononic bandgap materials[2] and phononic metamaterials[3-5]. In these examples, progress in electromagnetic research has usually led the way for their mechanical counterparts. Read More

We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO2 and the solubility limit of the impurities. Read More

We report on the magnetic properties of zinc ferrite thin film deposited on SrTiO$_3$ single crystal using pulsed laser deposition. X-ray diffraction result indicates the highly oriented single phase growth of the film along with the presence of the strain. In comparison to the bulk antiferromagnetic order, the as-deposited film has been found to exhibit ferrimagnetic ordering with a coercive field of 1140~Oe at 5~K. Read More

Anderson localization is an important consequence of disorder manifested in a broad range of physical systems, including electrons and holes in semiconductor alloys. Here, we examine the effect of Anderson localization of carriers on the radiative and Auger recombination rates in InGaN quantum wells as a function of alloy composition, crystal orientation, carrier density, and temperature. The reduction of transition matrix elements by the separate localization of electrons and holes is overcompensated by the additional transitions enabled by translational symmetry breaking and the resulting lack of momentum conservation, hence localization increases the recombination rates. Read More

Defect-free SrTiO3 (STO) is a band insulator but Angle Resolved Photoemission Spectroscopy (ARPES) experiments have demonstrated the existence of a nanometer thin two-dimensional electron liquid (2DEG) at the (001) oriented surface of this compound. The bulk is a trivial insulator, but our theoretical study reveals that the parity of electronic wavefunctions in this 2DEG is inverted in the vicinity of special points in reciprocal space where the low-energy dispersion consists of four gapped Dirac cones with a tilted and anisotropic shape. This gives rise to linearly dispersing topological edge states at the one-dimensional boundary. Read More

ThCr2Si2-type phosphide ACo2P2 (A=Rare earth elements) has the same structure as iron arsenides, but their magnetic behaviors are quite distinct. In this paper, we for the first time grew a series of La1-xCexCo2P2 single crystals (x=0.0 to1. Read More

Inspired by recent studies of various two-dimensional (2D) metals such as Au, Fe and Ag, we study the growth of two-dimensional gold patches in graphene pores by density-functional theory. We find that at room temperature gold atoms diffuse readily on top of both graphene and two-dimensional gold with energy barriers less than $0.5$ eV. Read More