Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fermi surface”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum phase transition in CeCoIn 5 : Experimental facts and theory

Abstract The condensed-matter community is involved in a hot debate on the nature of quantum critical points (QCP) governing the low-temperature properties of heavy fermion metals. The smeared jump-like behavior revealed both in the residual resistivity and the Hall resistivity R H , along with the violation of the time invariance symmetry and the charge invariance , include the violation of quasiparticle-hole symmetry, and provide vital clues on the origin of both the non-Fermi-liquid behavior and QCP. For the first time, based on a number of important experimental data, we show that these experimental observations point out unambiguously that QCP of is accompanied by the symmetry violation, and QCP itself is represented by the topological fermion-condensation quantum phase transition (FCQPT) connecting two Fermi surfaces of different topological charges.

Physics↗
DOE OSTI2015

Multiband semimetallic electronic structure of superconducting Ta 2 PdSe 5

We report the electronic structure and related properties of the superconductor Ta 2 PdSe 5 as determined from density functional calculations. The Fermi surface has two disconnected sheets, both derived from bands of primarily chalcogenide p states. These are a corrugated hole cylinder and a heavier complex shaped electron sheet. The sheets contain 0.048 holes and a compensating number of electrons per formula unit, making the material a semimetallic superconductor. The results support the presence of two band superconductivity, although a discrepancy in the specific heat is noted. This discrepancy is discussed as a possible consequence of Pd deficiency in samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Hole doping and electronic correlations in Cr substituted BaFe$_{2}$As$_{2}$

For a significant composition range, the suppression of the spin density wave transition temperature (T SDW ) in Cr- and Mn-substituted BaFe 2 As 2 (CrBFA and MnBFA, respectively) coincides as a function of Cr/Mn content, despite the distinct electronic effects of these substitutions. Additionally, for any Cr/Mn content superconductivity (SC) is absent and this topic is particularly less explored in the case of CrBFA. Here, in this work, we employ angle-resolved photoemission spectroscopy (ARPES) and combined density functional theory plus dynamical mean field theory (DFT+DMFT) to address the evolution of the Fermi surface (FS) and electronic correlations in CrBFA. Our findings reveal that incorporating Cr leads to an effective hole doping of the states near the FS, which is well described within the virtual crystal approximation (VCA). Moreover, analysis of the ARPES spectra of the bands with main d yz -orbital character reveals a fractional scaling of the imaginary part of self-energy as a function of the binding energy, a signature property of Hund's correlations. Our DFT+DMFT calculations support these experimental findings. We conclude that CrBFA is a correlated electron system for which the changes in the FS as a function of Cr are unrelated to the suppression of T SDW . In addition, we suggest that the absence of SC is primarily due to the competition between Cr local moments and the Fe-derived itinerant spin fluctuations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Understanding and Controlling Conductivity Transitions in Correlated Solids: Spectroscopic Studies of Electronic Structure in Vanadates (Final Report)

This research project is focused on synchrotron radiation based x-ray spectroscopic studies of the metal to insulator transition in vanadium oxides. In doing so, we developed a fundamental understanding of the origins of conductivity transitions in correlated electron materials. Conductivity transitions can be driven by external and internal mechanisms, including electric and magnetic fields, chemical doping, defects, disorder, pressure, dimensionality, and temperature. Vanadium oxides, and vanadium dioxide in particular, display particularly complex electronic phenomena. Binary vanadium oxides, and ternary oxides with substituted metal cations, exhibit a broad range of complex conductivity transitions, as well as charge ordering transitions, structural phase transitions, frustrated spin structures, superconductivity, and unusual magnetic properties. As such, vanadates are a prototypical class of correlated material, where fundamentally important physical themes can be explored, both experimentally and theoretically. The experimental tools used were soft x-ray emission spectroscopy (XES), soft x-ray absorption spectroscopy (XAS), resonant inelastic soft x ray scattering (RIXS), x-ray photoemission spectroscopy (XPS), angle resolved photoemission spectroscopy (ARPES), and spectroscopic photoemission low energy electron microscopy (SPELEEM). This broad range of techniques delivered data that was used to understand the electronic structure in these oxides. Vanadium oxides as single crystals, thin films, polycrystalline powders, and nanoparticles were studied to determine the influence of the physical structure the materials properties. A rich and varied selection of experiments were performed, and by combining the information gathered by our x-ray spectroscopic techniques, we developed a comprehensive understanding of electronic structure in vanadium oxides. We measured band structures and Fermi surfaces, studied the coupling between collective excitations and quasi-particles, measured the local, site and element specific electronic structure, as well as the cation charge state, measured orbital hybridization, and measured element specific low energy valence excitations such as dd* and charge transfer excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Shubnikov-de Haas oscillations of biaxial-strain-tuned superconductors in pulsed magnetic field up to 60 T

Two-dimensional (2D) materials have gained increasing prominence not only in fundamental research but also in daily applications. However, to fully harness their potential, it is crucial to optimize their properties with an external parameter and track the electronic structure simultaneously. Magnetotransport over a wide magnetic field range is a powerful method to probe the electronic structure and, for metallic 2D materials, quantum oscillations superimposed on the transport signals encode Fermi surface parameters. In this manuscript, we utilize biaxial strain as an external tuning parameter and investigate the effects of strain on the electronic properties of two quasi-2D superconductors, MoTe 2 and RbV 3 Sb 5 , by measuring their magnetoresistance in pulsed magnetic fields up to 60 T. With a careful selection of insulating substrates, we demonstrate the possibility of both the compressive and tensile biaxial strains imposed on MoTe 2 and RbV 3 Sb 5 , respectively. For both systems, the applied strain has led to superconducting critical temperature enhancement compared to their free-standing counterparts, proving the effectiveness of this biaxial strain method at cryogenic temperatures. Clear quantum oscillations in the magnetoresistance—the Shubnikov–de Haas (SdH) effect—are obtained in both samples. In strained MoTe 2 , the magnetoresistance exhibits a nearly quadratic dependence on the magnetic field and remains non-saturating even at the highest field, whereas in strained RbV 3 Sb 5 , two SdH frequencies showed a substantial enhancement in effective mass values, hinting at a possible enhancement of charge fluctuations. Our results demonstrate that combining biaxial strain and pulsed magnetic field paves the way for studying 2D materials under unprecedented conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Decay spectroscopy of an isomeric state in 251 Md

Superheavy elements ( Z ≥ 104) owe their existence to quantum shell effects which stabilize them against fission. Experimental studies of their structure are challenging, and only recently has direct information begun to emerge. Meanwhile, the comparative ease of producing the transfermium nuclei offers an alternative approach. These nuclei are well-deformed ( β 2 ≈ 0.28) owing to the existence of deformed gaps in the single particle spectrum near Z = 100 and N = 152. Because of this, the proton orbitals near the Fermi surface in this region are expected to originate from the spherical sub shells which define the shell gaps near Z = 114. In this sense, the transfermium nuclei act as a testing ground for theoretical models used to describe the superheavy region. Deformed odd-mass nuclei are of particular interest since they can provide direct insight into the single particle structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Diagrammatic Monte Carlo Approach to Real‐frequency Response Functions and the Spin‐Fermion Model of Hot Spots (Final Report)

This three‐year research project was focused on two outstanding condensed matter problems (i) Real‐frequency response functions in Coulomb systems at finite temperature, and Fermi surface (FS) reconstruction in the Spin-Fermion (SF) model. The uniform electron gas (jellium) model, describing electrons interacting via long‐range Coulomb forces on positive neutralizing background, is fundamentally important both for understanding the physics of correlated electrons and for formulation of the time‐dependent density functional theory (TDDFT). The spin-fermion model has found a wide range of applications in the physics of cuprates and iron‐based superconductors to explain the “strange metal" behavior and to suggest a possible pairing mechanism for high‐temperature superconductivity. The project’s goals were development and application of the Diagrammatic Monte Carlo (DiagMC) techniques for solving the above problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Zentropy Theory for Transformative Functionalities of Magnetic and Superconducting Materials

The proposed research developed the zentropy theory through applications to complex magnetic materials and superconductors under the hypothesis that the emergent properties of complex magnetic materials and superconductors can be predicted by statistical mechanics of ergodic microstates with their partition functions computed from DFT-predicted free energies. The key objective is to develop approaches to systematically determine the types and number of microstates and the supercell size in DFT-based calculations through convergency of macroscopic functionalities, with the incorporation of our mixed-space approach accounting for the interactions between periodic supercells. In addition to use scientific intuitions to guide the design of important microstates, the key innovation of the proposed research is to integrate the domain knowledge and the material-property-descriptor database (MPDD) with 4 million microstates, which is supported by our deep neural network machine learning models (SIPFENN: structure-informed prediction of formation energy using neural networks) and integrated with our high throughput DFT Tool Kit (DFTTK). For complex magnetic materials, one of the objectives is to develop approaches to calculate short-range ordering from the statistical distribution of each microstate. For superconductors, the divergency of quasiparticle effective mass at a quantum critical point will be investigated, and the superconducting and non-superconducting microstates will be delineated through analysis of electronic band structure, density of states, charge density, and Fermi surface.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of the Order Parameter Anisotropy on the Vortex Lattice in UPt3

We have used small-angle neutron scattering to determine the vortex lattice phase diagram in the topological superconductor UPt 3 for the applied magnetic field along the crystalline c -axis. A triangular vortex lattice is observed throughout the superconducting state, but with an orientation relative to the hexagonal basal plane that changes with field and temperature. At low temperature, in the chiral B phase, the vortex lattice undergoes a non-monotonic rotation with increasing magnetic field. The rotation amplitude decreases with increasing temperature and vanishes before reaching the A phase. Within the A phase an abrupt ±15° vortex lattice rotation was previously reported by Huxley et al. , Nature 406 , 160-164 (2000). The complex phase diagram may be understood from competing effects of the superconducting order parameter, the symmetry breaking field, and the Fermi surface anisotropy. The low-temperature rotated phase, centered around 0.8 T, reported by Avers et al. , Nature Physics 16 , 531-535 (2020), can be attributed directly to the symmetry breaking field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Nematic Fluctuations in the Non-Superconducting Iron Pnictide BaFe 1.9-x Ni 0.1 Cr x As 2

The main driven force of the electronic nematic phase in iron-based superconductors is still under debate. Here, we report a comprehensive study on the nematic fluctuations in a non-superconducting iron pnictide system BaFe 1.9-x Ni 0.1 Cr x As 2 by electronic transport, angle-resolved photoemission spectroscopy (ARPES), and inelastic neutron scattering (INS) measurements. Previous neutron diffraction and transport measurements suggested that the collinear antiferromagnetism persists to x = 0.8, with similar Néel temperature TN and structural transition temperature Ts around 32 K, but the charge carriers change from electron type to hole type around x = 0.5. In this study, we have found that the in-plane resistivity anisotropy also highly depends on the Cr dopings and the type of charge carriers. While ARPES measurements suggest possibly weak orbital anisotropy onset near Ts for both x = 0.05 and x = 0.5 compounds, INS experiments reveal clearly different onset temperatures of low-energy spin excitation anisotropy, which is likely related to the energy scale of spin nematicity. These results suggest that the interplay between the local spins on Fe atoms and the itinerant electrons on Fermi surfaces is crucial to the nematic fluctuations of iron pnictides, where the orbital degree of freedom may behave differently from the spin degree of freedom, and the transport properties are intimately related to the spin dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2013

On the superconducting symmetry of Fe-based systems — Impurity effect studies and neutron scattering measurements-

To identify the superconducting symmetry of Fe-based superconductors, we studied effects of nonmagnetic-impurities on T c , magnetic excitation spectra x" and NMR 1/T 1 - T curve, which are sensitive to the relative signs between the order parameters on the disconnected Fermi surfaces in reciprocal space, because the symmetry is closely connected with the pairing mechanism: If the signs are opposite (symmetry S ± ), the mechanism is considered to be a magnetic one, but when the signs are the same (symmetry S ++ ), a novel mechanism is plausible because the ordinary phonon mechanism cannot realize the T c value as high as ~55 K found in Ln1111 (Ln=lanthanide). Results are as follows: (a) The very small rates of T c -suppression by impurity atoms M of LnFe 1-y M y As 0.89-x F 0.11+x (M=Ni, Co, Ru) can be explained only by S ++ . (b) The x"-data for Ba(Fe, Co) 2 As 2 (T c ~ 23 K) and Ca-Fe-Pt-As crystals seem to be well explained by S ++ rather than by S ± . (c) The nuclear magnetic resonance data can be consistently understood by S ++ , too. These results suggest the S ++ symmetry and a novel pairing mechanism, which can be considered to be related to the elastic softening of C 66 induced by the orbital fluctuation of the system.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Hund's coupling assisted orbital-selective superconductivity in Ba1-xKxFe2As2

While the superconducting transition temperature of hole-doped Ba_{1-x}K_{x}Fe_{2}As_{2} decreases past optimal doping, superconductivity does not completely disappear even for the fully doped KFe_{2}As_{2} compound. In fact, superconductivity is robust through a Lifshitz transition where electron bands become hole-like around the zone corner at around x=0.7, thus challenging the conventional understanding of superconductivity in iron-based systems. High-resolution angle-resolved photoemission spectroscopy is used to investigate the superconducting gap structure, as well as the normal state electronic structure, around optimal doping and across the Lifshitz transition. Our findings reveal a largely orbital-dependent superconducting gap structure, where the more strongly correlated d_{xy} band has a vanishing superconducting gap at higher doping, aligning with the Hund's metal behavior observed in the normal state. Notably, the superconducting gap on the d_{xy} band disappears before the Lifshitz transition, suggesting that the Fermi surface topology may play a secondary role. We discuss how these results point to orbital-selective superconducting pairing and how strong correlations via Hund's coupling may shape superconducting gap structures in iron-based and other multiorbital superconductors.

FOS: Physical sciences↗
DOE OSTI2017

Isomer spectroscopy of neutron-rich $^{165,167}$Tb

We present information on the excited states in the prolate-deformed, neutron-rich nuclei 165,167 Tb 100,102 . The nuclei of interest were synthesised following in-flight fission of a 345 MeV per nucleon 238 U primary beam on a 2 mm 9 Be target at the Radioactive Ion-Beam Factory (RIBF), RIKEN, Japan. The exotic nuclei were separated and identified event-by-event using the BigRIPS separator, with discrete energy gamma-ray decays from isomeric states with half-lives in the μs regime measured using the EURICA gamma-ray spectrometer. Metastable-state decays are identified in 165 Tb and 167 Tb and interpreted as arising from hindered E1 decay from the 72 – [523] single quasi-proton Nilsson configuration to rotational states built on the 32 – [411] single quasi-proton ground state. Lastly, these data correspond to the first spectroscopic information in the heaviest, odd-A terbium isotopes reported to date and provide information on proton Nilsson configurations which reside close to the Fermi surface as the 170 Dy doubly-midshell nucleus is approached.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Vortex Crystals with Chiral Stripes in Itinerant Magnets

Here, we study noncoplanar magnetic ordering in frustrated itinerant magnets. For a family of Kondo square lattice models with classical local moments, we find that a double-Q noncoplanar vortex crystal has lower energy than the single-Q helical order expected from the Ruderman–Kittel–Kasuya–Yosida interaction when the lattice symmetry dictates four global maxima in the bare magnetic susceptibility. By expanding in the small Kondo exchange and the degree of noncoplanarity, we demonstrate that this noncoplanar state arises from a Fermi surface instability occurring in independent sections connected by two ordering wave vectors.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Neutron Powder Diffraction Study on the Magnetic Structure of NdPd 5 Al 2

The magnetic structure of NdPd 5 Al 2 has been studied by neutron powder diffraction. Here, we observed the magnetic reflections with the modulation vector q=(1/2,0,0)q=(1/2,0,0) below the ordering temperature T N . We also found a collinear magnetic structure with a Nd moment of 2.7(3) μB at 0.5 K parallel to the c-axis, where the ferromagnetically ordered a-planes stack with a four-Nd-layer period having a ++-- sequence along the a-direction with the distance between adjacent Nd layers equal to a/2 (magnetic space group P a nma). This “stripe”-like modulation is very similar to that in CePd 5 Al 2 with q=(0.235,0.235,0)q=(0.235,0.235,0) with the Ce moment parallel to the c-axis. These structures with in-plane modulation are a consequence of the two-dimensional nature of the Fermi surface topology in this family, originating from the unique crystal structure with a very long tetragonal unit cell and a large distance of >7 Å between the rare-earth layers separated by two Pd and one Al layers.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Spin Resonance in the New-Structure-Type Iron-Based Superconductor CaKFe 4 As 4

Here, the dynamical spin susceptibility in the new-structure-type iron-based superconductor CaKFe 4 As 4 was investigated by using a combination of inelastic neutron scattering (INS) measurements and random phase approximation (RPA) calculations. Powder INS measurements show that the spin resonance at Q res = 1.17(1) Å –1 , corresponding to the (π,π) nesting wave vector in tetragonal notation, evolves below T c . The characteristic energy of the spin resonance E res = 12.5 meV is smaller than twice the size of the superconducting gap (2Δ). The broad energy feature of the dynamical susceptibility of the spin resonance can be explained by the RPA calculations, in which the different superconducting gaps on different Fermi surfaces are taken into account. Our INS and PRA studies demonstrate that the superconducting pairing nature in CaKFe 4 As 4 is the s ± symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Deformed waveshape of quantum oscillation in magnetocaloric effect for layered organic superconductor.

Magnetocaloric effect for a layered organic superconductor beta ''-(BEDT-TTF)(2)SF5CH2CF2SO3 has been investigated. At low magnetic fields, a sinusoidal quantum oscillation, arising from a closed Fermi surface, is observed. As the field increases, the waveshape of the oscillation is strongly deformed and then sharp peaks emerge. The total energy including the Landau quantized states and the elastic energy of the leads holding the sample is calculated as a function of field strength and angle, and the minimum total energy, which determines the sample angle, is obtained as a function of field. The calculated results clarify that the deformation of the quantum oscillation is ascribed to a tilting effect of the sample by the magnetic torque.

Sugiura, Shiori↗