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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Quantum Computing Circuits and Devices

The development of quantum computing technologies builds on the unique features of quantum physics while borrowing familiar principles from the design of conventional devices. Here, we introduce the fundamental concepts required for designing and operating quantum computing devices by reviewing state of the art efforts to fabricate and demonstrate quantum gates and qubits. We summarize the near-term challenges for devices based on semiconducting, superconducting, and trapped ion technologies with an emphasis on design tools as well as methods of verification and validation. We then discuss the generation and synthesis of quantum circuits for higher-order logic that can be carried out using quantum computing devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether

Molecular and crystal structure of 2-cyanophenyl phenacyl ether, C{sub 15}H{sub 11}O{sub 2}N, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 4.4334(4) Å, b = 10.7677(11) Å, c = 12.7779(11) Å, β = 99.806(8)°, Z = 2, sp. gr. P2{sub 1}. The crystal structure is stabilized by C–H···O inter-molecular interactions. In order to clarify the electron delocalization on the whole molecule and determine the active sites of the title compound, DFT calculations and NBO analysis were performed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Investigation on the formation of lonsdaleite from graphite

Structural stability and the possible pathways to experimental formation of lonsdaleite—a hexagonal 2H polytype of diamond—have been studied in the framework of the density functional theory (DFT). It is established that the structural transformation of orthorhombic Cmmm graphite to 2H polytype of diamond must take place at a pressure of 61 GPa, while the formation of lonsdaleite from hexagonal P6/mmm graphite must take place at 56 GPa. The minimum potential barrier height separating the 2H polytype state from graphite is only 0.003 eV/atom smaller than that for the cubic diamond. The high potential barrier is indicative of the possibility of stable existence of the hexagonal diamond under normal conditions. In this work, we have also analyzed the X-ray diffraction and electron-microscopic data available for nanodiamonds found in meteorite impact craters in search for the presence of hexagonal diamond. Results of this analysis showed that pure 3C and 2H polytypes are not contained in the carbon materials of impact origin, the structure of nanocrystals found representing diamonds with randomly packed layers. The term “lonsdaleite,” used to denote carbon materials found in meteorite impact craters and diamond crystals with 2H polytype structure, is rather ambiguous, since no pure hexagonal diamond has been identified in carbon phases found at meteorite fall sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Specific Features of the Electron Structure of ZnTPP Aggregated Forms: Data of Optical Measurements and Quantum-Chemical Calculations

Zinc tetraphenylporphyrin (ZnTPP) films and ZnTPP-based composites are promising materials of organic photonics. Porphyrins are inclined towards self-assembly and the formation of molecular ensembles or differently structured aggregates. The energies of the formation of aggregates and ordered structures and modifications of their electron structures compared to that of a free ZnTPP molecule have not been adequately explored. In the study, the first comprehensive investigation of the structure, absorption and luminescence spectra, and photoluminescence kinetics of structurally perfect ZnTPP thin films produced under quasi-equilibrium conditions in vacuum is conducted. It is shown that changes in the absorption spectra and the red shift of the luminescence spectra of films by 0.15 eV from the spectra observed for ZnTPP solutions in toluene can be interpreted as a result of the formation of an ordered thin-film structure through the dimerization of porphyrin planar molecules under nearly equilibrium conditions. The optimal geometric structure, the energy of the ground state, and the electronic spectrum of excitations of the dimerized (ZnTPP){sub 2} state are calculated in the context of density functional theory and time-dependent density functional theory. The energy gain on the formation of a dimer of symmetry C{sub i} compared to two separate molecules is 0.23 eV per dimer; the HOMO–LUMO gap for the dimer is decreased by 70 meV. The radiative emission time in the ordered solid phase is an order of magnitude shorter than that in the solution in toluene and corresponds to 277 ps, which is typical of J aggregates of porphyrins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

New Possible Structure of Silicide Mg{sub 2}Si under Pressure

As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg{sub 2}Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

An ab-initio Investigation: The Physical Properties of ScIr{sub 2} Superconductor

Using ab initio technique the physical properties of ScIr{sub 2} superconductor have been investigated with T{sub c} 1.03 K with a MgCu{sub 2}-type structure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters confirm a good agreement with the experimental and other theoretical results. Using the Voigt-Reuss-Hill (VRH) averaging scheme the most important elastic properties including the bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν of ScIr{sub 2} are determined. At ambient condition, the values of Cauchy pressure and Pugh’s ratio exhibit ductile nature of ScIr{sub 2}. The electronic and optical properties of ScIr{sub 2} were investigated for the first time. The electronic band structure reveals metallic conductivity and the major contribution comes from Ir-5d states. In the ultraviolet region the reflectivity is high up to 50 eV as evident from the reflectivity spectrum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Opposing flow in square porous annulus: Influence of Dufour effect

Heat and mass transfer in porous medium is very important area of research which is also termed as double diffusive convection or thermo-solutal convection. The buoyancy ratio which is the ratio of thermal to concentration buoyancy can have negative values thus leading to opposing flow. This article is aimed to study the influence of Dufour effect on the opposing flow in a square porous annulus. The partial differential equations that govern the heat and mass transfer behavior inside porous medium are solved using finite element method. A three node triangular element is used to divide the porous domain into smaller elements. Results are presented with respect to geometric and physical parameters such as duct diameter ratio, Rayleigh number, radiation parameter etc. It is found that the heat transfer increase with increase in Rayleigh number and radiation parameter. It is observed that Dufour coefficient has more influence on velocity profile.

42 ENGINEERING↗
DOE OSTI2021

Foundations of variational discrete action theory

Variational wave functions and Green's functions are two important paradigms for solving quantum Hamiltonians, each having their own advantages. Here we detail the variational discrete action theory (VDAT), which exploits the advantages of both paradigms in order to approximately solve the ground state of quantum Hamiltonians. VDAT consists of two central components: the sequential product density matrix (SPD) ansatz and a discrete action associated with the SPD. The SPD is a variational ansatz inspired by the Trotter decomposition and characterized by an integer $\mathscr{N}$, recovering many well-known variational wave functions, in addition to the exact solution for $\mathscr{N}$ = ∞. The discrete action describes all dynamical information of an effective integer time evolution with respect to the SPD. We generalize the path integral to our integer time formalism, which converts a dynamic correlation function in integer time to a static correlation function in a compound space. We also generalize the usual many-body Green's function formalism to integer time, which results in analogous but distinct mathematical structures, yielding integer time versions of the generating functional, Dyson equation, and Bethe-Salpeter equation. We prove that the SPD can be exactly evaluated in the multiband Anderson impurity model (AIM) by summing a finite number of diagrams. For the multiband Hubbard model, we prove that the self-consistent canonical discrete action approximation (SCDA), which is the integer time analog of the dynamical mean-field theory, exactly evaluates the SPD for d = ∞. VDAT within the SCDA provides an efficient yet reliable method for capturing the local physics of quantum lattice models, which will have broad applications for strongly correlated electron materials. More generally, VDAT should find applications in various many-body problems in physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

The recent discovery of topological superconductors (TSCs) has sparked enormous interest. The realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles approach to quantify realistic conditions of TSC by solving self-consistently Bogoliubov-de Gennes equation based on a Wannier function construction of band structure, in presence of Rashba spin-orbit coupling, Zeeman splitting and electron-phonon coupling. We further demonstrate the power of this method by predicting the Mn-doped GeTe (Ge 1- x Mn x Te) monolayer—a well-known dilute magnetic semiconductor showing superconductivity under hole doping—to be a Class D TSC with Chern number of -1 and chiral Majorana edge modes. By constructing a first-principles phase diagram in the parameter space of temperature and Mn concentration, we propose the TSC phase can be induced at a lower-limit transition temperature of ~40 mK and the Mn concentration of x ~0.015%. Our approach can be generally applied to TSCs with a phonon-mediated pairing, providing useful guidance for future experiments.

Chemistry↗
DOE OSTI2025

Persistent Current Simulation for CCT Testing Magnet Used in EIC

The Electron-Ion Collider (EIC), a powerful new facility to be built in the United States at the U.S. Department of Energy's Brookhaven National Laboratory in collaboration with Thomas Jefferson National Accelerator Facility, will explore the most fundamental building blocks of nearly all visible matter. Here, there are many different types of superconducting magnets near the interaction region (IR) of EIC. Due to space constraints and special lattice requirements, Tapered CCT (canted-cosine theta) magnets have been used for EIC. At beam injection, the magnetic field is only ~5.5% of the maximum operating field. Considerable field errors will be generated from persistent current in superconducting strands even using very fine filament for those superconductors. A tapered CCT demonstrator magnet has been built and tested successfully at BNL since July 2020 to evaluate the key technologies for future tapered CCT magnets. In October 2023, BNL team also measured the persistent current in this demonstrator magnet. To validate the persistent current simulation methods for CCT magnets in EIC, this paper used a full 3D Opera Model and measured magnetization data from superconducting strand for the simulation. Simulation results showed reasonable agreement with recent measurement results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Growing of Alkaline Earth Halide Scintillation Crystals and Their Optical Properties

The features of using the Bridgman method for growing alkaline earth halides crystals BaBrI, BaClI, and SrBrI are discussed. The results of the study of scintillation characteristics of grown crystals activated by europium ions are presented. The actual content of europium in crystals is determined and the values of the luminescence yield and decay time are estimated. X-ray luminescence and absorption spectra of the obtained crystals are given.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Compact spherical neutron polarimeter using high-T{sub c} YBCO films

We describe a simple, compact device for spherical neutron polarimetry measurements at small neutron scattering angles. The device consists of a sample chamber with very low (<0.01 G) magnetic field flanked by regions within which the neutron polarization can be manipulated in a controlled manner. This allows any selected initial and final polarization direction of the neutrons to be obtained. We have constructed a prototype device using high-T{sub c} superconducting films and mu-metal to isolate regions with different magnetic fields and tested device performance in transmission geometry. Finite-element methods were used to simulate the device’s field profile and these have been verified by experiment using a small solenoid as a test sample. Measurements are reported using both monochromatic and polychromatic neutron sources. The results show that the device is capable of extracting sample information and distinguishing small angular variations of the sample magnetic field. As a more realistic test, we present results on the characterization of a 10 μm thick Permalloy film in zero magnetic field, as well as its response to an external magnetic field.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

SuperScreen: An open-source package for simulating the magnetic response of two-dimensional superconducting devices

Quantitative understanding of the spatial distribution of magnetic fields and Meissner screening currents in two-dimensional (2D) superconductors and mesoscopic thin film superconducting devices is critical to interpreting the results of magnetic measurements of such systems. Here, we introduce SuperScreen, an open-source Python package for simulating the response of 2D superconductors to trapped flux and applied time-independent or quasi-DC magnetic fields for any value of the effective magnetic penetration depth, Λ. Given an applied magnetic field, SuperScreen solves the 2D London equation using an efficient matrix inversion method to obtain the Meissner currents and magnetic fields in and around structures composed of one or more superconducting thin films of arbitrary geometry. Further, SuperScreen can be used to model screening effects and calculate self- and mutual-inductance in thin film superconducting devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Robust Nodal Behavior in the Thermal Conductivity of Superconducting UTe 2

The superconducting state of the heavy-fermion metal UTe 2 has attracted considerable interest because of evidence of spin-triplet Cooper pairing and nontrivial topology. Progress on these questions requires identifying the presence or absence of nodes in the superconducting gap function and their dimension. In this article, we report a comprehensive study of the influence of disorder on the thermal transport in the superconducting state of UTe 2 . Through detailed measurements of the magnetic-field dependence of the thermal conductivity in the zero-temperature limit, we obtain clear evidence of the presence of point nodes in the superconducting gap for all samples with transition temperatures ranging from 1.6 to 2.1 K obtained by different synthesis methods, including a refined self-flux method. This robustness implies the presence of symmetry-imposed nodes throughout the range studied, further confirmed via disorder-dependent calculations of the thermal transport in a model with a single pair of nodes. In addition to capturing the temperature dependence of the thermal conductivity up to 𝑇 𝑐 , this model provides some information about the locations of the nodes, suggesting a 𝐵 1⁢𝑢 or 𝐵 2⁢𝑢 symmetry for the superconducting order parameter. Additionally, comparing the new, ultrahigh conductivity samples to older samples reveals a crossover between a low-field and a high-field regime at a single value of the magnetic field in all samples. In the high-field regime, the thermal conductivity at different disorder levels differs from each other by a simple offset, suggesting that some simple principle determines the physics of the mixed state, a fact which may illuminate trends observed in other clean nodal superconductors.

spin-triplet pairing↗
DOE OSTI2022

SuperScreen: An open-source package for simulating the magnetic response of two-dimensional superconducting devices

Quantitative understanding of the spatial distribution of magnetic fields and Meissner screening currents in two-dimensional (2D) superconductors and mesoscopic thin film superconducting devices is critical to interpreting the results of magnetic measurements of such systems. Here, we introduce SuperScreen, an open-source Python package for simulating the response of 2D superconductors to trapped flux and applied time-independent or quasi-DC magnetic fields for any value of the effective magnetic penetration depth, Λ. Given an applied magnetic field, SuperScreen solves the 2D London equation using an efficient matrix inversion method to obtain the Meissner currents and magnetic fields in and around structures composed of one or more superconducting thin films of arbitrary geometry with spatially nonuniform magnetic penetration depth. SuperScreen can be used to model screening effects and calculate self- and mutual-inductance in superconducting devices, and simulate the magnetic response of inhomogeneous 2D superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Neutron Spin Rotation at Laue Diffraction in a Weakly Deformed Transparent Crystal with No Center of Symmetry

The effect of neutron spin rotation at Laue diffraction in a weakly deformed neutron-transparent noncentrosymmetric crystal has been described theoretically and studied experimentally. The effect is due to the bending of a Kato trajectory of the neutron in the deformed crystal. At a certain type of deformation, one of two neutron waves excited at Laue diffraction, which propagate in opposite crystal fields in the crystal with no center of symmetry, leaves the crystal. As a result, the spin of the remaining neutron wave is rotated by a certain angle with respect to initial direction due to the interaction of the magnetic moment of a moving neutron with the crystalline electric field. This effect is absent in an undeformed perfect crystal, where only the depolarization of a beam occurs because both waves in opposite electric fields have the same amplitude. A method has been developed for controlled deforming the perfect single crystal by creating a temperature gradient in it. Thereby, a new possibility of measuring electric fields acting on a neutron in noncentrosymmetric crystals, as well as a method of controlling these fields in experiments on studying the fundamental properties of the neutron, has been implemented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Breaking the curse of dimensionality: Solving configurational integrals for crystalline solids by tensor networks

Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a tensor network approach that reformulates the high-dimensional configurational integral for identical-particle crystals into a sequence of computationally efficient summations. We represent the integrand as a high-dimensional tensor and apply tensor-train (TT) decomposition together with a custom TT-cross interpolation. This approach circumvents the need to explicitly construct the full tensor. We introduce tailored rank-1 and rank-2 schemes optimized for sharply peaked Boltzmann probability densities, typical for identical-particle crystals. When applied to the calculation of internal energy and pressure-temperature curves for crystalline Cu and Ar at high (GPa) pressures, as well as the alpha-to-beta phase transition diagram of Sn, our method accurately reproduces molecular dynamics simulation results using tight-binding, machine learning, hierarchical interacting particle–neural network, and modified embedded atom method potentials,all within seconds of computation time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Phase Transitions and Thermodynamic Properties of the Potts Model with Spin States Number q = 4 on a Hexagonal Lattice

Phase transitions and thermodynamic properties of the 2D ferromagnetic Potts model with the number of spin states q = 4 on a hexagonal lattice are investigated by the Mote Carlo method based on the Wang–Landau algorithm. The orders of the phase transitions are investigated using the Binder fourth-order cumulant method and histogram analysis of data. It is established that a first-order transition is observed in the model being investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗