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DOE OSTI2018

The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi{sub 5} Intermetallic Compound: An Ab Initio Investigation

In this study, we have performed the first-principles investigation of the structural, electronic, magnetic, and optical properties of TbNi{sub 5}, TbNi{sub 3}Ru{sub 2}, and TbNi{sub 3}Rh{sub 2} compounds. The full-potential linearized augmented plane waves with local orbitals method is used in the framework of density functional theory (DFT) employing the generalized gradient approximation (GGA) for the exchange correlation functional as implemented in WIEN2k package. The structural properties are reposed on the evaluation of the equilibrium lattice parameters of these compounds under hexagonal structure such as lattice constants (a and c), bulk modulus (B), and its first pressure derivative (B{sup ′}). The spin-polarized electronic structures, including band structure and density of states, are calculated employing the GGA plus band correlated Hubbard parameter (GGA + U) scheme. The results show that density of states and magnetic moment of the pure TbNi{sub 5} compound are changed by doping. These changes are observed in the appearance of additional peaks on the spectral density of states (DOS) and in the augmentation of the total magnetic moment of TbNi{sub 3}X{sub 2} (X = Ru and Rh) intermetallic compounds. Based on the electronic structure results, the frequency dependents of optical conductivity are estimated in all the spectra and interpreted in the interband optical absorption part.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Dynamic dipole polarizabilities of H{sup −} and Ps{sup −} in weakly coupled plasmas

The effects of weakly coupled plasmas on the dynamic dipole polarizabilities of the H{sup −} and Ps{sup −} ions are investigated using highly correlated exponential wave functions. The Debye-Hückel shielding approach of plasma modeling is used to represent weakly coupled plasma environments. In free-atomic cases, results obtained from the present study for H{sup −} are in agreement with the available calculations and results for Ps{sup −} are reported for the first time. Frequency-dependent polarizabilities of H{sup −} and Ps{sup −} as functions of screening parameter are also presented for the first time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2011

Dielectric relaxation near 25 K in multiferroic BiFeO{sub 3} ceramics

Our investigations using low-temperature Raman spectroscopy, dielectric, and magnetodielectric studies of as-prepared and vacuum-annealed BiFeO{sub 3} ceramics revealed two dielectric anomalies near 25 and 281 K. Systematic studies were carried out to probe the anomaly near 25 K which exhibits clear frequency dependence and falls close to a previously observed magnetic transition. The low-temperature dielectric relaxation behavior yielded characteristic energy scales of {approx}30 and {approx}34 meV for the as-prepared and vacuum-annealed BiFeO{sub 3} samples, respectively. Raman spectra showed hardening of the E(TO6) and E(TO9) modes near 25 K, and the Raman shift in phonon frequencies is found to be broader in the vacuum-annealed BiFeO{sub 3} than in the as-prepared BiFeO{sub 3}. We observed a linear magnetodielectric coupling in both samples at 25 K. These experimental results suggest that coupling among spin, lattice, and dielectric properties persist to low temperatures in BiFeO{sub 3}.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Electrical properties of Ba(Dy{sub 1/2}Nb{sub 1/2})O{sub 3} ceramic

Polycrystalline Ba(Dy{sub 1/2}Nb{sub 1/2})O{sub 3} was prepared using a high-temperature solid-state reaction method. X-ray diffraction analysis indicated the formation of a single-phase cubic structure having space group Pm3m. AC impedance plots as a function of frequency at different temperatures were used to analyse the electrical behaviour of the sample, which indicated the negative temperature coefficient of resistance character. Complex impedance analysis targeted non-Debye type dielectric relaxation. Frequency dependent ac conductivity data obeyed Jonscher’s power law. The apparent activation energy was estimated to be 0.97 eV at 1 kHz.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Electrical properties and scaling behaviour of rare earth based Ho{sub 2}CoZrO{sub 6} double perovskite ceramics

Graphical abstract: The X-ray diffraction analysis suggests that the compound crystallizes in monoclinic phase at room temperature with β = 108.51 ± 0.021° (a = 8.1858 ± 0.0023 Å, b = 5.2599 ± 0.0027 Å, c = 7.9874 ± 0.0031 Å) and cell volume = 324.17 Å{sup 3}. The SEM image indicates the uniformity of the grains in the samples. The grain size of the microstructure of HCZ is found to be ∼0.48 μm on average. Display Omitted Highlights: ► The conduction mechanism in HCZ may be due to hopping of small polaron. ► The material shows semiconducting behaviour. ► Conductivity obeys Jonscher's power law with high frequency dispersion. ► Both long-range and localized relaxation are present. -- Abstract: The Ho{sub 2}CoZrO{sub 6} (HCZ) double perovskite has been prepared in polycrystalline form by solid state reaction technique. The analysis of the X-ray powder diffraction pattern indicates that the crystal structure is monoclinic at room temperature with cell parameters a = 8.1858 ± 0.0023 Å, b = 5.2599 ± 0.0027 Å, c = 7.9874 ± 0.0031 Å and β = 108.51 ± 0.021°. The compound shows significant frequency dispersion in its dielectric properties. The Cole–Cole model is used to determine the polydispersive nature of dielectric relaxation. The scaling behaviour of dielectric loss and imaginary electric modulus suggest that the relaxation describe same mechanism at various temperatures. Impedance data presented in the Nyquist plot (Z″ versus Z′) are used to identify an equivalent circuit and to know the bulk and interface contributions. The complex impedance analysis of HCZ exhibits the appearance of both the grain and the grain-boundary contribution. The frequency dependent conductivity spectra follow the universal power law. The magnitude of the activation energy indicates that the carrier transport is due to the hopping conduction.

36 MATERIALS SCIENCE↗

DOE OSTI2013

PROTOPLANETARY DISK STRUCTURE WITH GRAIN EVOLUTION: THE ANDES MODEL

We present a self-consistent model of a protoplanetary disk: 'ANDES' ('AccretioN disk with Dust Evolution and Sedimentation'). ANDES is based on a flexible and extendable modular structure that includes (1) a 1+1D frequency-dependent continuum radiative transfer module, (2) a module to calculate the chemical evolution using an extended gas-grain network with UV/X-ray-driven processes and surface reactions, (3) a module to calculate the gas thermal energy balance, and (4) a 1+1D module that simulates dust grain evolution. For the first time, grain evolution and time-dependent molecular chemistry are included in a protoplanetary disk model. We find that grain growth and sedimentation of large grains onto the disk midplane lead to a dust-depleted atmosphere. Consequently, dust and gas temperatures become higher in the inner disk (R {approx}< 50 AU) and lower in the outer disk (R {approx}> 50 AU), in comparison with the disk model with pristine dust. The response of disk chemical structure to the dust growth and sedimentation is twofold. First, due to higher transparency a partly UV-shielded molecular layer is shifted closer to the dense midplane. Second, the presence of big grains in the disk midplane delays the freeze-out of volatile gas-phase species such as CO there, while in adjacent upper layers the depletion is still effective. Molecular concentrations and thus column densities of many species are enhanced in the disk model with dust evolution, e.g., CO{sub 2}, NH{sub 2}CN, HNO, H{sub 2}O, HCOOH, HCN, and CO. We also show that time-dependent chemistry is important for a proper description of gas thermal balance.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Response calculations based on an independent particle system with the exact one-particle density matrix: Polarizabilities

Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H{sub 2} and compare the performance of two different two-electron functionals: the phase-including Löwdin–Shull functional and the density matrix form of the Löwdin–Shull functional.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Electrodynamic response of charge carriers in doubly periodic semiconductor n-type superlattices in a permanent homogeneous magnetic field

The electromagnetic response of the two-dimensional electron gas of a surface superlattice placed in a perpendicular permanent homogeneous magnetic field is studied. The magneto–optic Kerr and Faraday effects are calculated. The conditions of transparency of model semiconductor structures in the terahertz frequency region are found and the field-induced spin density of the electronic states is calculated. The features of the frequency dependences of complex Kerr and Faraday angles are connected with the symmetry of the spinor states of the charge carriers in a superlattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Electromagnetic van Kampen waves

The theory of van Kampen waves in plasma with an arbitrary anisotropic distribution function is developed. The obtained solutions are explicitly expressed in terms of the permittivity tensor. There are three types of perturbations, one of which is characterized by the frequency dependence on the wave vector, while for the other two, the dispersion relation is lacking. Solutions to the conjugate equations allowing one to solve the initial value problem are analyzed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Evidence for spin glass state of NdCo{sub 1−x}Ni{sub x}O{sub 3} (x = 0.3−0.5)

Low-temperature magnetic properties of single phase NdCo{sub 1−x}Ni{sub x}O{sub 3}(x = 0.3−0.5) have been studied using ac and dc magnetic susceptibility measurements. Nickel substituted samples have been found to exhibit a different magnetic state at low temperature as compared to pristine NdCoO{sub 3}. The temperature dependent dc magnetization M (T) revealed the presence of a sharp cusp occurring at characteristic temperatures T{sub P}, for x = 0.3, 0.4, 0.5. Below T{sub P}, clear effect of magnetic field can be seen in M (T) curves and T{sub P} decreases with increasing magnetic field as well as Ni substitution content. The isothermal magnetization measurements at low temperatures shows small unsaturated hysteresis loop at lowest temperature (10 K). The ac susceptibility results show a clear frequency dependent feature. These results are analyzed to distinguish superparamagnetic and spin glass behavior by using Néel-Arrhennius, Vogel-Fulcher law, and power law fitting. This analysis ruled out the superparamagnet like state and suggests the presence of significant inter-cluster interactions, giving rise to spin-glass like cooperative freezing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Photonic Band Gap Properties of One-dimensional Generalized Fibonacci Photonic Quasicrystal Containing Superconductor Material

In this work, we theoretically investigate the transmission properties of one-dimensional (1D) Fibonacci photonic quasicrystal (PQC) by using the transfer matrix modeling (TMM) method. The PQC structure is composed of alternated layers of isotropic dielectric (SiO{sub 2}) and a high-T{sub c} superconductor (YBCO). Frequency-dependent dispersion formula according to the two-fluid Gorter–Casimir theory has been adopted to describe the optical response of the superconducting material. Within the framework of the TMM method, we studied the effect of many parameters such as the thicknesses of the dielectric and superconductor layers, Fibonacci lattice parameters, and the operating temperature on the transmission behaviors of the PQC structure. Our numerical results reveal the transmission cutoff frequency can be tuned efficiently by the operating temperature as well as by the thicknesses of the constituent materials. We found that increasing the temperature and the angle of incidence, maintaining materials thicknesses constant, there is a shift of the cutoff frequency to lower frequency values. Nevertheless, this cutoff frequency is shifted to higher values with increasing the superconductor layer thickness. Moreover, we found that the width and the number of the photonic bandgaps can be controlled by order of Fibonacci sequence. Our results are promising for the design of tunable filtering devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Effect of reaction time on the dielectric behaviour of reduced graphene oxide–layered cobalt hydroxide composite for high-k gate dielectrics

Highlights: • Disc-like layered cobalt hydroxide microparticles were synthesized on reduced graphene oxide using one-pot hydrothermal method. • An enhanced dielectric constant of 7.19 × 10{sup 6} with a capacitance of 2.44 × 10{sup −6} F was achieved at 100 Hz frequency. • A leakage current of a few mA was produced in the composites that find potential applications in high-k gate dielectrics. - Abstract: Reduced graphene oxide (RGO)–cobalt hydroxide [Co(OH){sub 2}] composite was synthesized using one-pot hydrothermal method. The frequency-dependent dielectric properties and leakage conduction mechanism were studied for the composite. Samples were made with different reaction times of 2, 4, 6 and 12 h for the same concentration of graphene oxide and cobalt nitrate at constant temperature and pH. A high dielectric constant of 7.19 × 10{sup 6} with a capacitance of 2.45 × 10{sup −6} F was achieved for a reaction time of 2 h, at 100 Hz frequency and 27 °C temperature. One order decrement in the dielectric constant (10{sup 5}) was found with an increase in time starting from 4 to 12 h. The leakage current characteristics revealed Schottky barrier-type conduction mechanism in the composites. Thus, RGO-Co(OH){sub 2} composite with a high dielectric constant, microcapacitance and large leakage current could be regarded as a potential high-k candidate, which has its application as a gate dielectric material in the fabrication of metal oxide semiconductor field effect transistor.

36 MATERIALS SCIENCE↗

DOE OSTI2017

The Uncertainty of Local Background Magnetic Field Orientation in Anisotropic Plasma Turbulence

In order to resolve and characterize anisotropy in turbulent plasma flows, a proper estimation of the background magnetic field is crucially important. Various approaches to calculating the background magnetic field, ranging from local to globally averaged fields, are commonly used in the analysis of turbulent data. We investigate how the uncertainty in the orientation of a scale-dependent background magnetic field influences the ability to resolve anisotropy. Therefore, we introduce a quantitative measure, the angle uncertainty, that characterizes the uncertainty of the orientation of the background magnetic field that turbulent structures are exposed to. The angle uncertainty can be used as a condition to estimate the ability to resolve anisotropy with certain accuracy. We apply our description to resolve the spectral anisotropy in fast solar wind data. We show that, if the angle uncertainty grows too large, the power of the turbulent fluctuations is attributed to false local magnetic field angles, which may lead to an incorrect estimation of the spectral indices. In our results, an apparent robustness of the spectral anisotropy to false local magnetic field angles is observed, which can be explained by a stronger increase of power for lower frequencies when the scale of the local magnetic field is increased. The frequency-dependent angle uncertainty is a measure that can be applied to any turbulent system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Optical properties of transition metal oxide quantum wells

Fabrication of a quantum well, a structure that confines the electron motion along one or more spatial directions, is a powerful method of controlling the electronic structure and corresponding optical response of a material. For example, semiconductor quantum wells are used to enhance optical properties of laser diodes. The ability to control the growth of transition metal oxide films to atomic precision opens an exciting opportunity of engineering quantum wells in these materials. The wide range of transition metal oxide band gaps offers unprecedented control of confinement while the strong correlation of d-electrons allows for various cooperative phenomena to come into play. Here, we combine density functional theory and tight-binding model Hamiltonian analysis to provide a simple physical picture of transition metal oxide quantum well states using a SrO/SrTiO{sub 3}/SrO heterostructure as an example. The optical properties of the well are investigated by computing the frequency-dependent dielectric functions. The effect of an external electric field, which is essential for electro-optical devices, is also considered.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Infrared conductivity of cuprates using Yang-Rice-Zhang ansatz: Review of our recent investigations

A review of our recent investigations related to the ac transport properties in the psedogapped state of cuprate high temperature superconductors is presented. For our theoretical calculations we use a phenomenological Green’s function proposed by Yang, Rice and Zhang (YRZ). This is based upon the renormalized mean-field theory of the Hubbard model and takes into account the strong electron-electron interaction present in Cuprates. The pseudogap is also taken into account through a proposed self energy. We have tested the form of the Green’s function by computing ac conductivity of cuprates and then compared with experimental results. We found agreement between theory and experiment in reproducing the doping evolution of ac conductivity but there is a problem with absolute magnitudes and their frequency dependence. This shows a partial success of the YRZ ansatz. The ways to rectify it are suggested and worked out.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Probing dielectric-response effects with attosecond time-resolved streaked photoelectron spectroscopy of metal surfaces

The release of conduction-band electrons from a metal surface by a subfemtosecond extreme ultraviolet (XUV) pulse and their propagation through the solid provoke a dielectric response in the solid that acts back on the photoelectron wave packet. We calculated the (wake) potential associated with this photoelectron self-interaction in terms of bulk and surface plasmon excitations and show that it induces a considerable, XUV-frequency-dependent temporal shift in laser-streaked XUV photoemission spectra, suggesting the observation of the ultrafast solid-state dielectric response in contemporary streaked photoemission experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Dynamics of Electronic States and Magnetoabsorption in 3D Topological Insulators in a Quantizing Magnetic Field

Quantum states have been calculated analytically; the dynamics of a wave packet in a magnetic field has been investigated, and the optical absorption coefficient has been calculated for surface states in 3D topological insulators of the Bi{sub 2}Te{sub 3} family. We have detected a qualitative effect of the hexagonal warping of the spectrum on the structure of wavefunctions at the Landau levels, its manifestation in the features of the wave packet dynamics in a quantizing magnetic field, as well as in the frequency dependence of the optical absorption coefficient, in which new peaks that are absent in the isotropic model of the spectrum appear depending on the polarization of the incident wave. The effects considered here can be manifested in the optical and transport experiments with topological insulators, which makes it possible to determine the parameters of their band structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Characterization of interface states in Al{sub 2}O{sub 3}/AlGaN/GaN structures for improved performance of high-electron-mobility transistors

We have investigated the relationship between improved electrical properties of Al{sub 2}O{sub 3}/AlGaN/GaN metal-oxide-semiconductor high-electron-mobility transistors (MOS-HEMTs) and electronic state densities at the Al{sub 2}O{sub 3}/AlGaN interface evaluated from the same structures as the MOS-HEMTs. To evaluate Al{sub 2}O{sub 3}/AlGaN interface state densities of the MOS-HEMTs, two types of capacitance-voltage (C-V) measurement techniques were employed: the photo-assisted C-V measurement for the near-midgap states and the frequency dependent C-V characteristics for the states near the conduction-band edge. To reduce the interface states, an N{sub 2}O-radical treatment was applied to the AlGaN surface just prior to the deposition of the Al{sub 2}O{sub 3} insulator. As compared to the sample without the treatment, the N{sub 2}O-radical treated Al{sub 2}O{sub 3}/AlGaN/GaN structure showed smaller frequency dispersion of the C-V curves in the positive gate bias range. The state densities at the Al{sub 2}O{sub 3}/AlGaN interface were estimated to be 1 × 10{sup 12} cm{sup −2} eV{sup −1} or less around the midgap and 8 × 10{sup 12} cm{sup −2} eV{sup −1} near the conduction-band edge. In addition, we observed higher maximum drain current at the positive gate bias and suppressed threshold voltage instability under the negative gate bias stress even at 150 °C. Results presented in this paper indicated that the N{sub 2}O-radical treatment is effective both in reducing the interface states and improving the electrical properties of the Al{sub 2}O{sub 3}/AlGaN/GaN MOS-HEMTs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗