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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Accuracy of ghost rotationally invariant slave-boson and dynamical mean field theory as a function of the impurity-model bath size

Here, we compare the accuracy of the ghost rotationally invariant slave-boson (g-RISB) theory and dynamical mean field theory (DMFT) on the single-band Hubbard model, as a function of the number of bath sites in the embedding impurity Hamiltonian. Our benchmark calculations confirm that the accuracy of g-RISB can be systematically improved by increasing the number of bath sites, similar to DMFT. With a few bath sites, we observe that g-RISB is systematically more accurate than DMFT for the ground-state observables. On the other hand, the relative accuracy of these methods is generally comparable for the quasiparticle weight and the spectral function. As expected, we observe that g-RISB satisfies the variational principle in infinite dimensions, as the total energy decreases monotonically towards the exact value as a function of the number of bath sites, suggesting that the g-RISB wave function may approach the exact ground state in infinite dimensions. Our results suggest that the g-RISB is a promising method for first-principles simulations of strongly correlated matter, which can capture the behavior of both static and dynamical observables, at a relatively low computational cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spectral theorems for generalized Weyl nodes with impurities in a magnetic field

Here, we prove a few spectral theorems for the density of states of a Weyl node with arbitrary topology. We show that the density of extended states of a Weyl node with random impurity potentials remains gapless in the presence of a magnetic field. Therefore, a magnetic field precludes Anderson localization in Weyl semimetals, when internode transitions are suppressed for smooth enough potentials. We also provide a rigorous quantum mechanical proof of the chiral magnetic effect for arbitrary topology of a Weyl node.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Microscopic study of the impurity effect in the kagome superconductor La⁢(Ru 1–x ⁢Fe x ) 3 ⁢Si 2

Here, we report on the effect of magnetic impurities on the microscopic superconducting (SC) properties of the kagome-lattice superconductor La⁢(Ru 1–x Fe x ) 3 ⁢Si 2 using muon spin relaxation/rotation. A strong suppression of the superconducting critical temperature T c , the SC volume fraction, and the superfluid density was observed. We further find a correlation between the superfluid density and T c which is considered a hallmark feature of unconventional superconductivity. Most remarkably, measurements of the temperature-dependent magnetic penetration depth λ reveal a change in the low-temperature behavior from exponential saturation to a linear increase, which indicates that Fe doping introduces nodes in the superconducting gap structure at concentrations as low as x=0.015. Our results point to a rare example of unconventional superconductivity in the correlated kagome lattice and accessible tunability of the superconducting gap structure, offering new insights into the microscopic mechanisms involved in superconducting order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Machine learning for many-body physics: The case of the Anderson impurity model

We applied machine learning methods in order to find the Green's function of the Anderson impurity model, a basic model system of quantum many-body condensed-matter physics. Furthermore, different methods of parametrizing the Green's function are investigated; a representation in terms of Legendre polynomials is found to be superior due to its limited number of coefficients and its applicability to state of the art methods of solution. The dependence of the errors on the size of the training set is determined. Our results indicate that a machine learning approach to dynamical mean-field theory may be feasible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

First-principles study of the Kondo physics of a single Pu impurity in a Th host

Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties, which are indicative of a very strongly correlated state, are related to its special position in the periodic table, which is at the boundary between the light actinides that have itinerant 5f electrons and the heavy actinides that have localized 5f electrons. As a foundational study to probe the role of local electronic correlations in Pu, we use the local-density approximation together with a continuous-time quantum Monte Carlo simulation to investigate the electronic structure of a single Pu atom that is either substitutionally embedded in the bulk and or adsorbed on the surface of a Th host. This is a simpler case than the solid phases of Pu metal. With the Pu impurity atom we have found a Kondo resonance peak, which is an important signature of electronic correlations, in the local density of states around the Fermi energy. We show that the peak width of this resonance is narrower for Pu atoms at the surface of Th than for those in the bulk due to a weakened Pu - 5f hybridization with the ligands at the surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Spin pseudogap in the S = 1 2 chain material Sr 2 CuO 3 with impurities

Here, the low-energy magnetic excitation spectrum of the Heisenberg antiferromagnetic S = 1/2 chain system Sr 2 CuO 3 with Ni and Ca impurities is studied by neutron spectroscopy. In all cases, a defect-induced spectral pseudogap is observed and shown to scale proportionately to the number of scattering centers in the spin chains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Spatial Distortion of Vibration Modes via Magnetic Correlation of Impurities

Long wavelength vibrational modes in the ferromagnetic semiconductor Ga 0.91 M n0.09 As are investigated using time resolved x-ray diffraction. At room temperature, we measure oscillations in the x-ray diffraction intensity corresponding to coherent vibrational modes with well-defined wavelengths. When the correlation of magnetic impurities sets in, we observe the transition of the lattice into a disordered state that does not support coherent modes at large wavelengths. Our measurements point toward a magnetically induced broadening of long wavelength vibrational modes in momentum space and their quasilocalization in the real space. More specifically, long wavelength vibrational modes cannot be assigned to a single wavelength but rather should be represented as a superposition of plane waves with different wavelengths. Lastly, our findings have strong implications for the phonon-related processes, especially carrier-phonon and phonon-phonon scattering, which govern the electrical conductivity and thermal management of semiconductor-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Global Phase Diagram of a Spin-Orbital Kondo Impurity Model and the Suppression of Fermi-Liquid Scale

Many correlated metallic materials are described by Landau Fermi-liquid theory at low energies, but for Hund metals the Fermi-liquid coherence scale $T_{FL}$ is found to be surprisingly small. In this Letter, we study the simplest impurity model relevant for Hund metals, the three-channel spin-orbital Kondo model, using the numerical renormalization group (NRG) method and compute its global phase diagram. In this framework, $T_{FL}$ becomes arbitrarily small close to two new quantum critical points that we identify by tuning the spin or spin-orbital Kondo couplings into the ferromagnetic regimes. We find quantum phase transitions to a singular Fermi-liquid or a novel non-Fermi-liquid phase. The new non-Fermi-liquid phase shows frustrated behavior involving alternating overscreenings in spin and orbital sectors, with universal power laws in the spin (ω -1/5 ), orbital (ω 1/ 5 ) and spin-orbital (ω 1 ) dynamical susceptibilities. These power laws, and the NRG eigenlevel spectra, can be fully understood using conformal field theory arguments, which also clarify the nature of the non-Fermi-liquid phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Phonon scattering effects from point and extended defects on thermal conductivity studied via ion irradiation of crystals with self-impurities

Fundamental theories predict that reductions in thermal conductivity from point and extended defects can arise due to phonon scattering with localized strain fields. In this paper, to experimentally determine how these strain fields impact phonon scattering mechanisms, we employ ion irradiation as a controlled means of introducing strain and assorted defects into the lattice. In particular, we observe the reduction in thermal conductivity of intrinsic natural silicon after self-irradiation with two different silicon isotopes, $^{28}\mathrm{Si}^{+}$ and $^{29}\mathrm{Si}^{+}$. Irradiating with an isotope with a nearly identical atomic mass as the majority of the host lattice produces a damage profile lacking mass impurities and allows us to assess the role of phonon scattering with local strain fields on the thermal conductivity. Our results demonstrate that point defects will decrease the thermal conductivity more so than spatially extended defect structures assuming the same volumetric defect concentrations due to the larger strain per defect that arises in spatially separated point defects. Finally, with thermal conductivity models using density functional theory, we show that for a given defect concentration, the type of defect (i.e., point vs extended) plays a negligible role in reducing the thermal conductivity compared to the strain per defect in a given volume.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impurity induced confinement effects in size-separated Mn-doped CsPbCl 3 nanocrystals

Beyond quantum confinement, impurity doping of semiconductor nanocrystals (NCs) offers a degree of control over their optical and electronic properties, which are of interest for potential applications. Manganese (Mn)-doped CsPbCl 3 NCs, for example, show synergistic effects in the visible, with large enhancements in both blue (exciton) and red (dopant) emission over a narrow range of dopant concentration. Although Mn concentration is the primary parameter, NC size offers an additional degree of control over the number of dopants per NC. Size-resolved CsPbCl 3 NCs prepared in the limit of strong Mn doping highlight the emergence of defective NCs with deviations from anticipated confinement trends. In conclusion, the transition correlates with a redshift and increase in the amplitude of dopant emission, and we discuss these observations in the context of atomistic simulations of Ruddlesden-Popper defects in CsPbCl 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

The temporal dynamics of impurity photoconductivity in quantum wells in GaAs

A theory of cascade capture at charged donors in quantum wells (QWs) is developed without using the Fokker-Planck approximation, which is not valid in QWs. The time dependences of impurity photoconductivity and photoelectron concentration in GaAs QWs are determined. The cascade capture time as a function of the charge donor concentration is calculated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Soft X-ray absorption spectroscopy of titanium dioxide nanopowders with cobalt impurities

The charge states of the cobalt ions in TiO{sub 2} nanopowders with the anatase lattice are studied by soft X-ray absorption spectroscopy. It is found that, at a low cobalt impurity concentration (1.8 at %), the cobalt ions with an oxidation state 2+ are mainly located in the tetrahedral (T{sub d}) environment of oxygen ions. Amorphous titanium dioxide exists on the sample surface before heat treatment. Annealing in vacuum or hydrogen leads to the enrichment of the nanoparticle surfaces with Co{sup 2+} ions, a change in the coordination of the remaining part of cobalt ions from octahedral to tetrahedral, stabilization of the anatase structure, and the disappearance of the amorphous phase. The crystal lattice of the samples with a relatively high cobalt concentration (12 at %) is distorted, and annealing does not cause the disappearance of the amorphous phase of TiO{sub 2}. Cobalt is reduced to its metallic state upon hydrogen annealing of the samples with a high cobalt concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of the direct capture of holes with the emission of optical phonons on impurity-photoconductivity relaxation in p-Si:B

A theoretical model developed for interpretation of the results of measurements of the impurity-photoconductivity relaxation in p-Si:B under pulsed optical excitation by a narrow-band tunable source of radiation in “heating” (10–500 V/cm) electric fields is presented. The model takes into account the capture of holes at the ground and lower excited states of boron with optical-phonon emission. It is shown that the dependence of the photoconductivity-relaxation time on the electric-field intensity can be unsteady taking into account these processes.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study of the impurity photoconductivity in p-InSb using epitaxial p{sup +} contacts

The optical absorption coefficient α in p{sup +}-InSb layers (with hole concentrations of p ≈ 1 × 10{sup 17}–1.2 × 10{sup 19} cm{sup –3}), grown by liquid-phase epitaxy on p-InSb substrates, is measured in the spectral range of 5-12 µm at 90 K, and the impurity photoconductivity is measured (at 60 and 90 K) in p{sup +}–p structures. It is found that a in the p{sup +} layers reaches a value of 7000 cm{sup –1} (at p ≈ 2 × 10{sup 19} cm{sup –1}). It is shown that the measured substrate value of (α ≈1–3 cm{sup –1}) is overestimated in comparison with estimates (α ≈ 0.1 cm{sup –1}) based on comparing the photoconductivity data. This discrepancy is explained by the fact that the optical transitions of holes responsible for photoconductivity are obscured by the excitation of electrons to the conduction band. The photoionization cross section for these transitions does not exceed 1 × 10{sup –15} cm{sup 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electron exchange between neutral and ionized impurity iron centers in vitreous arsenic selenide

Impurity iron atoms in vitreous arsenic-selenide As{sub 2}Se{sub 3} films modified by iron form one-electron donor centers with an ionization energy of 0.24 (3) eV (the energy is counted from the conduction-band bottom). The Fermi level is shifted with an increase in the iron concentration from the mid-gap to the donorlevel position of iron due to the filling of one-electron states of the acceptor type lying below the Fermi level. At an iron concentration of ≥3 at %, the electron-exchange process is observed between neutral and ionized iron centers resulting in a change both in the electron density and in the tensor of the electric-field gradient at iron-atom nuclei with increasing temperature above 350 K.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Helium impurity transport on grain boundaries: Enhanced or inhibited?

We present atomistic simulations that show that the transport of helium is inhibited on grain boundaries (interfaces between crystal grains) in tungsten. This finding is contrary to self-diffusion and diffusion of substitutional impurities in metals, for which transport is generally faster along grain boundaries, but it is similar to the behavior observed for hydrogen in past studies on low-angle grain boundaries, for which transport also occurs via interstitial diffusion. In the case of helium transport in tungsten, transport is biased toward grain boundaries, but once a helium atom or group of atoms finds its way to the grain boundary, diffusion is impeded rather than enhanced. The reduced rate of transport on grain boundaries produces a higher concentration of helium near the grain boundaries. Here, the effect arises from the relative insolubility of helium in most materials combined with the size mismatch between helium and tungsten, which results in an interstitial diffusion mechanism rather than diffusion that relies on the presence of self-vacancies. In light of this, it is important to note that grain boundaries will not facilitate transport of helium in tungsten and other metals, but in fact that helium is immobilized on grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Public Data Set: Impurity Dynamics and Radiative Losses During Local Helicity Injection Startup in the Pegasus-III Spherical Tokamak

This public dataset contains openly-documented, machine readable digital research data corresponding to figures published in C. Rodriguez Sanchez et al., “ Impurity Dynamics and Radiative Losses During Local Helicity Injection Startup in the Pegasus-III Spherical Tokamak,” accepted for publication in Physics of Plasmas .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗