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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Geometrical frustration and competing orders in the dipolar trimerized triangular lattice

Here, we introduce and explore low-energy configurations in two-dimensional arrays consisting of Ising-type dipolar coupled nanomagnets lithographically defined onto three-nanomagnet vertices arranged in a triangular coordination. Thus, the system is dubbed the trimerized triangular lattice. Employing synchrotron-based photoemission electron microscopy, we perform temperature-dependent magnetic imaging of moment configurations. These states are then characterized in terms of spin correlations and magnetic structure factors. The results reveal a competition between ferromagnetic and vortex dominated orders, which can be controlled by varying the relevant lattice parameter and the corresponding competing interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases

The crystal structure used as input to electronic structure calculation of conventionally bonded solids consists primarily of the standard crystallographic degrees of freedom. Quantum solids sometimes have additional microscopic degrees of freedom (m-DOF) nested within the crystallographic structure. These might include local motifs including positional (Peierls dimers, deformed octahedra, Jahn-Teller distortions), magnetic (local moment configurations) and dipolar (local ferroelectric configurations). Such motifs can be observed experimentally via local probes that avoid averaging, and theoretically as distinct total energy lowering features relative to more simplified “average crystallographic structures”. Here we examine the ability of electronic structure methods independent of strong correlation physics to explain the broad phenomenology of metal-insulator selectivity in quantum oxides by energy-lowering symmetry breaking. We do this by avoiding the restriction of considering only (i) electron-electron interactions in a fixed unresponsive lattice—as done in Mott strong correlation explanations—allowing, however, (ii) local positional and magnetic motifs that coexist within a crystallographic landscape. We find in a broad range of quantum oxides with different symmetry breaking modes the formation of split-off flat bands that can also control metallic versus insulating characteristics. The split-off band effect is common to magnetic and non-magnetic materials, including both binary and ternary oxides. One finds that when such local symmetry breaking motifs are considered in mean-field-like (e.g. density functional theory) electronic structure calculations of quantum oxides, they explain many of the observed trends in metal vs insulator phases discussed otherwise in prior literature via strong correlation in symmetry unbroken view.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Data Science Enabled Enabled Discovery of Superconductors (Final Progress Report)

This Final Technical Report describes efforts by 4 PIs at the University of Florida (Peter Hirschfeld, Richard Hennig, Greg Stewart and James Hamlin), over the period September 2019-August 2023, to use data science and machine learning techniques to discover new conventional superconductors. The PIs constructed a discovery loop with two theorists and two experimentalists to: develop algorithms to machine learn descriptors correlating strongly with the critical temperature Tc (PI's Peter Hirschfeld, UF Physics and Richard Hennig, UF Materials Science and En), synthesize and measure properties of promising materials, and feed back the knowledge gained into the prediction algorithm. This work was motivated by the theoretical prediction and experimental discovery of high-pressure, high-pressure hydride superconductors, and to find ways to recreate the high critical temperatures in these systems at ambient pressure. Highlights from the grant include: 1) a new equation for Tc in terms of moments of the electron-phonon spectral function, improving on the so-called Allen-Dynes equation (1975); 2) study of the metastable A15 superconductor Nb3Si, formed under explosive compression at ~1000GPa to determine the kinetic barrier to the ground state structure; 3) the development of ultra-fast machine-learned atomic potentials for molecular dynamics, and 4) the discovery of superconductivity at 19K in WB2 arising from metastable defect structures in the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

An accurate calculation of the melting point of iron at various pressures in the Earth's core is important for understanding the core structure, geodynamo, and the Earth's history. Previous studies have assessed the melt line of iron at these extreme conditions using various experimental measurement techniques as well as both ab initio and classic molecular dynamics simulations. However, experimental measurements have uncertainties up to several hundred Kelvin, and inconsistencies remain among simulation results. Here in this work, we propose an iterative framework that couples density functional theory (DFT) calculations and molecular dynamics simulations performed using an ensemble of interatomic potentials to assess the effect of electronic temperature on the melting point. We systematically validate the potentials by comparing lattice constants and phonon dispersion curves at 0 K and enthalpy differences between liquid and HCP, FCC, BCC phases of iron close to the melt line at 300 GPa with DFT. Our results show that HCP iron melts at 6144 K (at 300 GPa), BCC phase is thermodynamically unstable, and FCC is metastable at this temperature. The melting points of FCC and BCC phases at 300 GPa are 5858 and 5647 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Hund’s coupling mediated multi-channel quantum phase transition of a single magnetic impurity in Fe(Se, Te)

Understanding the interplay between individual magnetic impurities and superconductivity is crucial for bottom-up construction of novel phases of matter. Sub-gap bound states that are used in this endeavor are typically considered as independent entities that each result from the exchange scattering between the respective impurity orbitals and electrons of the superconducting condensate. Here we present experimental evidence of individual multi-spin impurities where the sub-gap states are not independent. Specifically, we find that by tuning the energy of the state closest to zero through zero, all other sub-gap states change particle-hole asymmetry as well. We show that this can be understood by including Hund’s coupling, which favors high-spin configurations, into a multi-orbital Anderson model. Unlike for the case of independent spins, the transition we observe signals the simultaneous departure of more than one quasiparticle from the impurity, while the parity of the ground state may remain unchanged. Our results show that Hund’s coupling is not only crucial in generating high-spin impurities, but also to understand the transition between two distinct ground states, and should therefore be taken into account for e.g. impurity-based band-structure engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Iron-Based Chalcogenide Spin Ladder BaFe2 X 3 (X = Se,S)

The relevance of magnetic, structural, orbital, and charge degrees of freedom in the iron-based superconductors (FeSCs) and related materials occupies a central focus in condensed matter physics. While the majority of iron-based materials exhibit the same two-dimensional iron square lattice structural motif, a family of AFe2X3 (X = Se,S) compounds introduces a quasi-one-dimensional (1D) ladder motif, which resembles the two-legged spin ladder copper oxide materials. Furthermore, unlike most parent compounds of FeSCs, the members of this spin ladder family are insulators. Recently, a superconducting transition has been observed under pressure with Tc up to 24 K, similar to the pressure-induced superconductivity in the copper oxide ladder Sr14-xCaxCu24O41 material, stimulating much interest. Here, we review the magnetic, structural, and electronic properties in this family, particularly in the BaFe2X3 series tuned by pressure and by chemical substitution. The established pressure-temperature (P-T) and carrier concentration-temperature (x-T) phase diagrams in related materials provide useful information to extend the variety of high-temperature superconductors and compare with other FeSCs. We also review some essential information about analogous square lattice FeSCs.

Wu, S↗
DOE OSTI2026

Imaging a terahertz superfluid plasmon in a two-dimensional superconductor

The superconducting gap defines the fundamental energy scale for the emergence of dissipationless transport and collective phenomena in a superconductor. In layered high-temperature cuprate superconductors, in which the Cooper pairs are confined to weakly coupled two-dimensional (2D) copper–oxygen (CuO 2 ) planes, terahertz (THz) spectroscopy at subgap millielectronvolt (meV) energies has provided crucial insights into the collective superfluid response perpendicular to the superconducting layers. However, within the CuO 2 planes, the collective superfluid response manifests as plasmonic charge oscillations at energies far exceeding the superconducting gap, obscured by strong dissipation. Here, in this study, we present spectroscopic evidence of a below-gap, 2D superfluid plasmon in few-layer Bi 2 Sr 2 CaCu 2 O 8+x and spatially resolve its deeply subdiffractive THz electrodynamics. By placing the superconductor in the near field of a spintronic THz emitter, we reveal this distinct resonance—absent in bulk samples and observed only in the superconducting phase—and determine its plasmonic nature by mapping the geometric anisotropy and dispersion. Crucially, these measurements offer a direct view of the momentum-dependent and frequency-dependent superconducting transition in two dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ion irradiation induced phase transformation in gold nanocrystalline films

Gold is a noble metal typically stable as a solid in a face-centered cubic (FCC) structure under ambient conditions; however, under particular circumstances aberrant allotropes have been synthesized. In this work, we document the phase transformation of 25 nm thick nanocrystalline (NC) free-standing gold thin-film via in situ ion irradiation studied using atomic-resolution transmission electron microscopy (TEM). Utilizing precession electron diffraction (PED) techniques, crystallographic orientation and the radiation-induced relative strains were measured and furthermore used to determine that a combination of surface and radiation-induced strains lead to an FCC to hexagonal close packed (HCP) crystallographic phase transformation upon a 10 dpa radiation dose of Au 4+ ions. Contrary to previous studies, HCP phase in nanostructures of gold was stabilized and did not transform back to FCC due to a combination of size effects and defects imparted by damage cascades.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultra-Structural Imaging Provides 3D Organization of 46 Chromosomes of a Human Lymphocyte Prophase Nucleus

Three dimensional (3D) ultra-structural imaging is an important tool for unraveling the organizational structure of individual chromosomes at various stages of the cell cycle. Performing hitherto uninvestigated ultra-structural analysis of the human genome at prophase, we used serial block-face scanning electron microscopy (SBFSEM) to understand chromosomal architectural organization within 3D nuclear space. Acquired images allowed us to segment, reconstruct, and extract quantitative 3D structural information about the prophase nucleus and the preserved, intact individual chromosomes within it. Our data demonstrate that each chromosome can be identified with its homolog and classified into respective cytogenetic groups. Thereby, we present the first 3D karyotype built from the compact axial structure seen on the core of all prophase chromosomes. The chromosomes display parallel-aligned sister chromatids with familiar chromosome morphologies with no crossovers. Furthermore, the spatial positions of all 46 chromosomes revealed a pattern showing a gene density-based correlation and a neighborhood map of individual chromosomes based on their relative spatial positioning. A comprehensive picture of 3D chromosomal organization at the nanometer level in a single human lymphocyte cell is presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Origin of the quasi-quantized Hall effect in ZrTe 5

The quantum Hall effect (QHE) is traditionally considered to be a purely two-dimensional (2D) phenomenon. Recently, however, a three-dimensional (3D) version of the QHE was reported in the Dirac semimetal ZrTe 5 . It was proposed to arise from a magnetic-field-driven Fermi surface instability, transforming the original 3D electron system into a stack of 2D sheets. Here, we report thermodynamic, spectroscopic, thermoelectric and charge transport measurements on such ZrTe 5 samples. The measured properties: magnetization, ultrasound propagation, scanning tunneling spectroscopy, and Raman spectroscopy, show no signatures of a Fermi surface instability, consistent with in-field single crystal X-ray diffraction. Instead, a direct comparison of the experimental data with linear response calculations based on an effective 3D Dirac Hamiltonian suggests that the quasi-quantization of the observed Hall response emerges from the interplay of the intrinsic properties of the ZrTe 5 electronic structure and its Dirac-type semi-metallic character.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Tunable magneto-optical properties in MoS 2 via defect-induced exciton transitions

The presence of chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs) leads to excitons with mixed localized-delocalized character and to reduced valley selectivity. Recent experimental advances in defect design in TMDs allow for a close examination of such mixed exciton states as a function of their degree of circular polarization under external magnetic fields, revealing strongly varying defect-induced magnetic properties. A theoretical understanding of these observations and their physical origins demands a predictive, structure-sensitive theory. In this work, we study the effect of chalcogen vacancies on the exciton magnetic properties in monolayer MoS 2 . Using many-body perturbation theory, we show how the complex excitonic picture associated with the presence of defects—with reduced valley and spin selectivity due to hybridized electron-hole transitions—leads to a structurally controllable exciton magnetic response. We find a variety of $\textit{g}$-factors with changing magnitudes and sign depending on the exciton energy and character. Further, our findings suggest a pathway to tune the nature of the excitons—and by that their magneto-optical properties—through defect architecture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The FEFF code

FEFF is a real-space multiple-scattering Green’s function code for simulating a variety of X-ray spectroscopies as well as ground-state and excited-state electronic structure. It is perhaps best known for its use in extended X-ray absorption fine-structure (EXAFS) calculations, particularly within various analysis codes such as DEMETER and LARCH. In addition to EXAFS, FEFF can also be used to calculate X-ray absorption near-edge structure (XANES), X-ray emission spectroscopy (XES), electron energy loss spectra (EELS) and many other spectroscopic quantities. Here, the basic approach used for the calculations is described, focusing on the most important approximations and aspects of the simulations. Here, the capabilities of the FEFF code, including those of the Java-based graphical user interface JFEFF, are also briefly described.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

FeSi binary alloy electronic structure low-Si dataset (1024 atoms)

This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparative many-body study of Pr 4 Ni 3 O 8 and NdNiO 2

We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate Pr4Ni 3 O 8 in comparison to that of the stoichiometric and hole-doped infinite layer nickelate NdNiO 2 within the framework of density functional plus dynamical mean field theory, noting that Pr4Ni 3 O 8 has the same nominal carrier concentration as NdNiO2 doped to a level of 1/3 holes/Ni. In this work, we find that the correlated Ni-3$\textit{d}$ shells of both of these low valence nickelates have similar many-body configurations with correlations dominated by the $d_{x^2 - y^2}$ orbital. Additionally, when compared at the same nominal carrier concentration, the materials exhibit similar many-body electronic structures, self energies, and correlation strengths, but differ in Fermiology. Compared to cuprates, these materials are closer to the Mott-Hubbard regime due to their larger charge transfer energies. Moreover, doping involves the charge reservoir provided by the rare earth 5$\textit{d}$ electrons, as opposed to cuprates where it is realized via the oxygen 2$\textit{p}$ electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

First-order magnetic phase transition in P r 2 In with negligible thermomagnetic hysteresis

Magnetic first-order phase transitions are key for the emergence of functionalities of fundamental and applied significance, including magnetic shape memory as well as magnetostrictive and magnetocaloric effects. Such transitions are usually associated with thermomagnetic hysteresis. In this paper we report the observation of a firstorder transition in Pr 2 In from a paramagnetic to a ferromagnetic state at $T_C$ = 57K without a detectable thermomagnetic hysteresis, which is also accompanied by a large magnetocaloric effect. The peculiar electronic structure of Pr2In exhibiting a large density of states near the Fermi energy explains the highly responsive magnetic behavior of the material. The magnetic properties of Pr 2 In are reported, including observation of another (second-order) magnetic transition at 35 K.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Resistivity phase diagram of cuprates revisited

The phase diagram of the cuprate superconductors has posed a formidable scientific challenge for more than three decades. This challenge is perhaps best exemplified by the need to understand the normal-state charge transport as the system evolves from Mott insulator to Fermi- liquid metal with doping. Here in this paper, we report a detailed analysis of the temperature (T) and doping (p) dependence of the planar resistivity of simple-tetragonal HgBa 2 CuO 4+δ (Hg1201), the single- CuO 2 -layer cuprate with the highest optimal superconducting transition temperature, T c . The data allow us to test a recently proposed phenomenological model for the cuprate phase diagram that combines a universal transport scattering rate with spatially inhomogeneous (de)localization of the Mott-localized hole. We find that the model provides a good description of the data. We then extend this analysis to prior transport results for several other cuprates, including the Hall number in the overdoped part of the phase diagram, and find little compound-to-compound variation in (de)localization gap scale. The results point to a robust, universal structural origin of the inherent gap inhomogeneity that is unrelated to doping-related disorder. They are inconsistent with the notion that much of the phase diagram is controlled by a quantum critical point, and instead indicate that the unusual electronic properties exhibited by the cuprates are fundamentally related to strong nonlinearities associated with subtle nanoscale inhomogeneity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Interplay between magnetism and band topology in the kagome magnets R Mn 6 Sn 6

Kagome-lattice magnets R Mn 6 Sn 6 recently emerged as a new platform to exploit the interplay between magnetism and topological electronic states. Some of the most exciting features of this family are the dramatic dependence of the easy magnetization direction on the rare-earth specie, despite other magnetic and electronic properties being essentially unchanged, and the kagome geometry of the Mn planes that in principle can generate flat bands and Dirac points; gapping of the Dirac points by spin-orbit coupling has been suggested recently to be responsible for the observed anomalous Hall response in the member TbMn 6 Sn 6 . In this paper, we address both issues with ab initio calculations. We have discovered the significant role played by higher-order crystal-field parameters and rare-earth magnetic anisotropy constants in these systems. Further, we demonstrate that the microscopic origin of rare-earth magnetic anisotropy can also be quantified and understood at various levels: ab initio, phenomenological, and analytical. In particular, using a simple and physically transparent analytical model based on perturbation theory, we are able to explain, with full quantitative agreement, the evolution of rare-earth magnetic anisotropy across the series. We analyze in detail the topological properties of Mn-dominated bands and demonstrate how they emerge from the multiorbital planar kagome model. We further show that, despite this fact, most of the topological features at the Brillouin zone corner K are strongly 3D and therefore cannot explain the observed quasi-2D anomalous Hall effect, while the most pronounced quasi-2D dispersion are too far removed from the Fermi level. By employing self-consistent calculations with ab initio many-body approaches, we demonstrate that the exchange-correlation effects beyond the density functional theory for itinerant Mn- d electrons do not significantly alter the obtained electronic and magnetic structure. Therefore, we conclude that, contrary to previous claims, the most pronounced 2D kagome-derived topological band features bear little relevance to transport in RMn 6 Sn 6 , albeit they may possibly be brought to focus by electron or hole doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗