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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effective Hamiltonians for correlated narrow energy band systems and magnetic insulators: Role of spin-orbit interactions in metal-insulator transitions and magnetic phase transitions

Using a second-quantized many-electron Hamiltonian, we obtain (a) an effective Hamiltonian suitable for materials whose electronic properties are governed by a set of strongly correlated bands in a narrow energy range and (b) an effective spin-only Hamiltonian for magnetic materials. The present Hamiltonians faithfully include phonon and spin-related interactions as well as the external fields to study the electromagnetic response properties of complex materials and they, in appropriate limits, reduce to the model Hamiltonians due to Hubbard and Heisenberg. With the Hamiltonian for narrow-band strongly correlated materials, we show that the spin-orbit interaction provides a mechanism for metal-insulator transition, which is distinct from the Mott-Hubbard (driven by the electron correlation) and the Anderson mechanism (driven by the disorder). Next, with the spin-only Hamiltonian, we demonstrate the spin-orbit interaction to be a reason for the existence of antiferromagnetic phase in materials which are characterized by a positive isotropic spin-exchange energy. This is distinct from the Néel-VanVleck-Anderson paradigm which posits a negative spin-exchange for the existence of antiferromagnetism. We also find that the Néel temperature increases as the absolute value of the spin-orbit coupling increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Theory of optical transitions in π-conjugated macrocycles

We describe a theoretical and computational investigation of the optical properties of π-conjugated macrocycles. Since the low-energy excitations of these systems are Frenkel excitons that couple to high-frequency dispersionless phonons, we employ the quantized Frenkel-Holstein model and solve it via the density matrix renormalization group (DMRG) method. First we consider optical emission from perfectly circular systems. Owing to optical selection rules, such systems radiate via two mechanisms: (i) within the Condon approximation, by thermally induced emission from the optically allowed j = ± 1 states and (ii) beyond the Condon approximation, by emission from the j = 0 state via coupling with a totally non-symmetric phonon (namely, the Herzberg-Teller effect). Using perturbation theory, we derive an expression for the Herzberg-Teller correction and show via DMRG calculations that this expression soon fails as ħ ω/J and the size of the macrocycle increase. Next, we consider the role of broken symmetry caused by torsional disorder. In this case the quantum number j no longer labels eigenstates of angular momentum, but instead labels localized local exciton groundstates (LEGSs) or quasi-extended states (QEESs). As for linear polymers, LEGSs define chromophores, with the higher energy QEESs being extended over numerous LEGSs. Within the Condon approximation (i.e., neglecting the Herzberg-Teller correction) we show that increased disorder increases the emissive optical intensity, because all the LEGSs are optically active. We next consider the combined role of broken symmetry and curvature, by explicitly evaluating the Herzberg-Teller correction in disordered systems via the DMRG method. The Herzberg-Teller correction is most evident in the emission intensity ratio, I{sub 00}/I{sub 01}. In the Condon approximation I{sub 00}/I{sub 01} is a constant function of curvature, whereas in practice it vanishes for closed rings and only approaches a constant in the limit of vanishing curvature. We calculate the optical spectra of a model system, cyclo-poly(para-phenylene ethynylene), for different amounts of torsional disorder within and beyond the Condon approximation. We show how broken symmetry and the Herzberg-Teller effect explain the spectral features. The Herzberg-Teller correction to the 0–1 emission vibronic peak is always significant. Finally, we note the qualitative similarities between the optical properties of conformationally disordered linear polymers and macrocycles in the limit of sufficiently large disorder, because in both cases they are determined by the optical properties of curved chromophores.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Experimental generation of tripartite polarization entangled states of bright optical beams

The multipartite polarization entangled states of bright optical beams directly associating with the spin states of atomic ensembles are one of the essential resources in the future quantum information networks, which can be conveniently utilized to transfer and convert quantum states across a network composed of many atomic nodes. In this letter, we present the experimental demonstration of tripartite polarization entanglement described by Stokes operators of optical field. The tripartite entangled states of light at the frequency resonant with D1 line of Rubidium atoms are transformed into the continuous variable polarization entanglement among three bright optical beams via an optical beam splitter network. The obtained entanglement is confirmed by the extended criterion for polarization entanglement of multipartite quantized optical modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Synthesis and characterization thin films of conductive polymer (PANI) for optoelectronic device application

In this work we report preparation and investigation of structural and optical properties of polyaniline conducting polymer. By using sol-gel in spin coating technique to synthesize thin films of conducting polymer polyaniline (PANI). Conducting polymer polyaniline was synthesized by the chemical oxidative polymerization of aniline monomers. The thin films were characterized by technique: Hall effect, High Resolution X-ray diffraction (HR-XRD), Fourier transform infrared (FTIR) spectroscopy, Field emission scanning electron microscopy (FE-SEM), and UV-vis spectroscopy. Polyaniline conductive polymer exhibit amorphous nature as confirmed by HR-XRD. The presence of characteristic bonds of polyaniline was observed from FTIR spectroscopy technique. Electrical and optical properties revealed that (p-type) conductivity PANI with room temperature, the conductivity was 6.289×10{sup −5} (Ω.cm){sup −1}, with tow of absorption peak at 426,805 nm has been attributed due to quantized size of polyaniline conducting polymer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Dopant-controlled single-electron pumping through a metallic island

We investigate a hybrid metallic island/single dopant electron pump based on fully depleted silicon-on-insulator technology. Electron transfer between the central metallic island and the leads is controlled by resonant tunneling through single phosphorus dopants in the barriers. Top gates above the barriers are used to control the resonance conditions. Applying radio frequency signals to the gates, non-adiabatic quantized electron pumping is achieved. A simple deterministic model is presented and confirmed by comparing measurements with simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Algebraic solutions of shape-invariant position-dependent effective mass systems

Keeping in view the ordering ambiguity that arises due to the presence of position-dependent effective mass in the kinetic energy term of the Hamiltonian, a general scheme for obtaining algebraic solutions of quantum mechanical systems with position-dependent effective mass is discussed. We quantize the Hamiltonian of the pertaining system by using symmetric ordering of the operators concerning momentum and the spatially varying mass, initially proposed by von Roos and Lévy-Leblond. The algebraic method, used to obtain the solutions, is based on the concepts of supersymmetric quantum mechanics and shape invariance. In order to exemplify the general formalism a class of non-linear oscillators has been considered. This class includes the particular example of a one-dimensional oscillator with different position-dependent effective mass profiles. Explicit expressions for the eigenenergies and eigenfunctions in terms of generalized Hermite polynomials are presented. Moreover, properties of these modified Hermite polynomials, like existence of generating function and recurrence relations among the polynomials have also been studied. Furthermore, it has been shown that in the harmonic limit, all the results for the linear harmonic oscillator are recovered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Fabrication and characterization of a co-planar detector in diamond for low energy single ion implantation

We demonstrate low energy single ion detection using a co-planar detector fabricated on a diamond substrate and characterized by ion beam induced charge collection. Histograms are taken with low fluence ion pulses illustrating quantized ion detection down to a single ion with a signal-to-noise ratio of approximately 10. We anticipate that this detection technique can serve as a basis to optimize the yield of single color centers in diamond. In conclusion, the ability to count ions into a diamond substrate is expected to reduce the uncertainty in the yield of color center formation by removing Poisson statistics from the implantation process.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Spin-splitting in p-type Ge devices

Compressively strained Ge quantum well devices have a spin-splitting in applied magnetic field that is entirely consistent with a Zeeman effect in the heavy hole valence band. The spin orientation is determined by the biaxial strain in the quantum well with the relaxed SiGe buffer layers and is quantized in the growth direction perpendicular to the conducting channel. The measured spin-splitting in the resistivity ρ{sub xx} agrees with the predictions of the Zeeman Hamiltonian where the Shubnikov-deHaas effect exhibits a loss of even filling factor minima in the resistivity ρ{sub xx} with hole depletion from a gate field, increasing disorder or increasing temperature. There is no measurable Rashba spin-orbit coupling irrespective of the structural inversion asymmetry of the confining potential in low p-doped or undoped Ge quantum wells from a density of 6 × 10{sup 10} cm{sup −2} in depletion mode to 1.7 × 10{sup 11} cm{sup −2} in enhancement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling

Previous work has shown how a symmetrical quasi-classical (SQC) windowing procedure can be used to quantize the initial and final electronic degrees of freedom in the Meyer-Miller (MM) classical vibronic (i.e, nuclear + electronic) Hamiltonian, and that the approach provides a very good description of electronically non-adiabatic processes within a standard classical molecular dynamics framework for a number of benchmark problems. This study explores application of the SQC/MM approach to the case of very weak non-adiabatic coupling between the electronic states, showing (as anticipated) how the standard SQC/MM approach used to date fails in this limit, and then devises a new SQC windowing scheme to deal with it. Finally, application of this new SQC model to a variety of realistic benchmark systems shows that the new model not only treats the weak coupling case extremely well, but it is also seen to describe the “normal” regime (of electronic transition probabilities ≳ 0.1) even more accurately than the previous “standard” model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

A thorough analytical and numerical characterization of the whole perturbation series of one-particle many-body Green’s function (MBGF) theory is presented in a pedagogical manner. Three distinct but equivalent algebraic (first-quantized) recursive definitions of the perturbation series of the Green’s function are derived, which can be combined with the well-known recursion for the self-energy. Six general-order algorithms of MBGF are developed, each implementing one of the three recursions, the ΔMPn method (where n is the perturbation order) [S. Hirata et al., J. Chem. Theory Comput. 11, 1595 (2015)], the automatic generation and interpretation of diagrams, or the numerical differentiation of the exact Green’s function with a perturbation-scaled Hamiltonian. They all display the identical, nondivergent perturbation series except ΔMPn, which agrees with MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 but converges at the full-configuration-interaction (FCI) limit at n=∞ (unless it diverges). Numerical data of the perturbation series are presented for Koopmans and non-Koopmans states to quantify the rate of convergence towards the FCI limit and the impact of the diagonal, frequency-independent, or ΔMPn approximation. The diagrammatic linkedness and thus size-consistency of the one-particle Green’s function and self-energy are demonstrated at any perturbation order on the basis of the algebraic recursions in an entirely time-independent (frequency-domain) framework. The trimming of external lines in a one-particle Green’s function to expose a self-energy diagram and the removal of reducible diagrams are also justified mathematically using the factorization theorem of Frantz and Mills. Equivalence of ΔMPn and MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 is algebraically proven, also ascribing the differences at n = 4 to the so-called semi-reducible and linked-disconnected diagrams

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Thermal detection of single e-h pairs in a biased silicon crystal detector

We demonstrate that individual electron-hole pairs are resolved in a 1 cm 2 by 4 mm thick silicon crystal (0.93 g) operated at ~35 mK. One side of the detector is patterned with two quasiparticle-trap-assisted electro-thermal-feedback transition edge sensor arrays held near ground potential. The other side contains a bias grid with 20% coverage. Bias potentials up to ±160 V were used in the work reported here. A fiber optic provides 650 nm (1.9 eV) photons that each produce an electron-hole (e – h + ) pair in the crystal near the grid. The energy of the drifting charges is measured with a phonon sensor noise σ ~0.09 e – h + pair. In conclusion, the observed charge quantization is nearly identical for h + s or e – s transported across the crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency

This manuscript introduces a methodology (within the Born-Oppenheimer picture) to compute electronic ground-state properties of molecules and solids/surfaces with fractionally occupied components. Given a user-defined division of the molecule into subsystems, our theory uses an auxiliary global Hamiltonian that is defined as the sum of subsystem Hamiltonians, plus the spatial integral of a second-quantized local operator that allows the electrons to be transferred between subsystems. This electron transfer operator depends on a local potential that can be determined using density functional approximations and/or other techniques such as machine learning. The present framework employs superpositions of tensor-product wave functions, which can satisfy size consistency and avoid spurious fractional charges at large bond distances. The electronic population of each subsystem is in general a positive real number and is obtained from wave-function amplitudes, which are calculated by means of ground-state matrix diagonalization (or matrix propagation in the time-dependent case). Furthermore, our method can provide pathways to explore charge-transfer effects in environments where dividing the molecule into subsystems is convenient and to develop computationally affordable electronic structure algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Trajectory-adjusted electronic zero point energy in classical Meyer-Miller vibronic dynamics: Symmetrical quasiclassical application to photodissociation

An electronic zero-point energy (ZPE) adjustment protocol is proposed within the context of the symmetrical quasiclassical (SQC) quantization of the electronic oscillator degrees of freedom (DOF) in classical Meyer-Miller (MM) vibronic dynamics for the molecular dynamics treatment of electronically nonadiabatic processes. The “adjustment” procedure maintains the same initial and final distributions of coordinates and momenta in the electronic oscillator DOF as previously given by the SQC windowing protocol but modifies the ZPE parameter in the MM Hamiltonian, on a per trajectory basis, so that the initial nuclear forces are precisely those corresponding to the initial electronic quantum state. Examples demonstrate that this slight modification to the standard SQC/MM approach greatly improves treatment of the multistate nonadiabatic dynamics following a Franck-Condon type vertical excitation onto a highly repulsive potential energy surface as is typical in the photodissociation context.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Hall conductance and the statistics of flux insertions in gapped interacting lattice systems

We study charge transport for zero-temperature infinite-volume gapped lattice systems in two dimensions with short-range interactions. We show that the Hall conductance is locally computable and is the same for all systems that are in the same gapped phase. Here, we provide a rigorous version of Laughlin’s flux-insertion argument, which shows that for short-range entangled systems, the Hall conductance is an integer multiple of e 2 / h . We show that the Hall conductance determines the statistics of flux insertions. For bosonic short-range entangled systems, this implies that the Hall conductance is an even multiple of e 2 / h . Finally, we adapt a proof of quantization of the Thouless charge pump to the case of infinite-volume gapped lattice systems in one dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Electronic structure and optical properties of quantum crystals from first principles calculations in the Born–Oppenheimer approximation

In this work, we develop a formalism to accurately account for the renormalization of the electronic structure due to quantum and thermal nuclear motions within the Born–Oppenheimer approximation. We focus on the fundamental energy gap obtained from electronic addition and removal energies from quantum Monte Carlo calculations in either the canonical or grand-canonical ensembles. The formalism applies as well to effective single electron theories such as those based on density functional theory. We show that the electronic (Bloch) crystal momentum can be restored by marginalizing the total electron–ion wave function with respect to the nuclear equilibrium distribution, and we describe an explicit procedure to establish the band structure of electronic excitations for quantum crystals within the Born–Oppenheimer approximation. Based on the Kubo–Greenwood equation, we discuss the effects of nuclear motion on optical conductivity. Our methodology applies to the low temperature regime where nuclear motion is quantized and, in general, differs from the semi-classical approximation. We apply our method to study the electronic structure of C2/c-24 crystalline hydrogen at 200 K and 250 GPa and discuss the optical absorption profile of hydrogen crystals at 200 K and carbon diamond at 297 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

The truncated Wigner approximation to quantum dynamics in phase space is explored in the context of computing vibronic line shapes for monomer linear optical spectra. We consider multiple model potential forms including a shifted harmonic oscillator with both equal and unequal frequencies on the ground and excited state potentials as well as a shifted Morse potential model. For the equal-frequency shifted harmonic oscillator model, we derive an analytic expression for the exact vibronic line shape that emphasizes the importance of using a quantum mechanical distribution of phase space initial conditions. For the unequal-frequency shifted harmonic oscillator model, we are no longer able to obtain an exact expression for the vibronic line shape in terms of independent deterministic classical trajectories. We show how one can rigorously account for corrections to the truncated Wigner approximation through nonlinear responses of the line shape function to momentum fluctuations along a classical trajectory and demonstrate the qualitative improvement in the resulting spectrum when the leading-order quantum correction is included. Finally, we numerically simulate absorption spectra of a highly anharmonic shifted Morse potential model. We find that, while finite quantization and the dissociation limit are captured with reasonable accuracy, there is a qualitative breakdown of the quasi-classical trajectory ensemble’s ability to describe the vibronic line shape when the relative shift in Morse potentials becomes large. The work presented here provides clarity on the origin of unphysical negative features known to contaminate absorption spectra computed with quasi-classical trajectory ensembles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?

Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may lead to physically unreasonable potential energy surfaces. On the other hand, lifting these constraints leads to the so-called broken symmetry solutions that usually provide better energetics, at the cost of losing information about good quantum numbers that describe the state of the system. This behavior has previously been extensively studied in the context of bond dissociation. Here, this paper studies the behavior of different classes of HF spin polarized solutions (restricted, unrestricted, and generalized) in the context of ionization by strong static electric fields. We find that, for simple two electron systems, unrestricted Hartree-Fock (UHF) is able to provide a qualitatively good description of states involved during the ionization process (neutral, singly ionized, and doubly ionized states), whereas RHF fails to describe the singly ionized state. For more complex systems, even though UHF is able to capture some of the expected characteristics of the ionized states, it is constrained to a single M s (diabatic) manifold in the energy surface as a function of field intensity. In this case, a better qualitative picture can be painted by using generalized Hartree-Fock as it is able to explore different spin manifolds and follow the lowest solution due to lack of collinearity constraints on the spin quantization axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Direct current magnetic Hall probe technique for measurement of field penetration in thin film superconductors for superconducting radio frequency resonators

Superconducting Radio Frequency (SRF) cavities used in particle accelerators are typically formed from or coated with superconducting materials. Currently, high purity niobium is the material of choice for SRF cavities that have been optimized to operate near their theoretical field limits. This brings about the need for significant R & D efforts to develop next generation superconducting materials that could outperform Nb and keep up with the demands of new accelerator facilities. To achieve high quality factors and accelerating gradients, the cavity material should be able to remain in the superconducting Meissner state under a high RF magnetic field without penetration of quantized magnetic vortices through the cavity wall. Therefore, the magnetic field at which vortices penetrate a superconductor is one of the key parameters of merit of SRF cavities. Techniques to measure the onset of magnetic field penetration on thin film samples need to be developed to mitigate the issues with the conventional magnetometry measurements that are strongly influenced by the film orientation and shape and edge effects. In this work, we report the development of an experimental setup to measure the field of full flux penetration through films and multi-layered superconductors. Our system combines a small superconducting solenoid that can generate a magnetic field of up to 500 mT at the sample surface and three Hall probes to detect the full flux penetration through the superconductor. We report this setup can be used to study alternative materials that could potentially outperform niobium, as well as superconductor–insulator–superconductor (SIS) multilayer coatings on niobium.

47 OTHER INSTRUMENTATION↗