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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.

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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electronic properties of excess Cr at Fe site in FeCr{sub 0.02}Se alloy

We have studied the effect of substitution of transition-metal chromium (Cr) in excess on Fe sub-lattice in the electronic structure of iron-selenide alloys, FeCr{sub 0.02}Se. In our calculations, we used Korringa-Kohn-Rostoker coherent potential approximation method in the atomic sphere approximation (KKR-ASA-CPA). We obtained different band structure of this alloy with respect to the parent FeSe and this may be reason of changing their superconducting properties. We did unpolarized calculations for FeCr{sub 0.02}Se alloy in terms of density of states (DOS) and Fermi surfaces. The local density approximation (LDA) is used in terms of exchange correlation potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Orbital selective band re-normalization induced Lifshitz transition in TiSe 2

A Lifshitz transition is a sudden change in Fermi surface topology, often linked to quantum phenomena, with major impact on transport and sometimes superconductivity. Here we demonstrate a Lifshitz transition in TiSe 2 using micro–angle-resolved photoemission spectroscopy. At low temperatures an electron pocket appears at the Brillouin-zone center, whereas at higher temperatures spectral weight from a hole-like valence band dominates the Fermi level. Unlike previously reported cases typically driven by rigid band shifts, in TiSe 2 an orbital-selective strong band renormalization induces the crossover near 160 K. This mechanism naturally explains the longstanding resistivity anomaly of TiSe 2 , which peaks around 160 K. Our results clarify its puzzling transport behavior and open avenues to investigate how periodic lattice distortions interact with strong electronic correlations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microscopic Imaging Homogeneous and Single Phase Superfluid Density in $\mathrm{UTe_2}$

Odd-parity superconductor $\mathrm{UTe_2}$ shows spontaneous time-reversal symmetry breaking and multiple superconducting phases, which imply chiral superconductivity, but only in a subset of samples. Here, we microscopically observe a homogeneous superfluid density $n_s$ on the surface of $\mathrm{UTe_2}$ and an enhanced superconducting transition temperature near the edges. We also detect vortex-antivortex pairs even at zero magnetic field, indicating the existence of a hidden internal field. The temperature dependence of $n_s$, determined independent of sample geometry, does not support point nodes along the $b$ axis for a quasi-2D Fermi surface and provides no evidence for multiple phase transitions in $\mathrm{UTe_2}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Interplanar coupling-dependent magnetoresistivity in high-purity layered metals

The magnetic field-induced changes in the conductivity of metals are the subject of intense interest, both for revealing new phenomena and as a valuable tool for determining their Fermi surface. Here we report a hitherto unobserved magnetoresistive effect in ultra-clean layered metals, namely a negative longitudinal magnetoresistance that is capable of overcoming their very pronounced orbital one. This effect is correlated with the interlayer coupling disappearing for fields applied along the so-called Yamaji angles where the interlayer coupling vanishes. Therefore, it is intrinsically associated with the Fermi points in the field-induced quasi-one-dimensional electronic dispersion, implying that it results from the axial anomaly among these Fermi points. In its original formulation, the anomaly is predicted to violate separate number conservation laws for left- and right-handed chiral (for example, Weyl) fermions. Furthermore, its observation in PdCoO 2 , PtCoO 2 and Sr 2 RuO 4 suggests that the anomaly affects the transport of clean conductors, in particular near the quantum limit.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Modulation of the electron transport properties in graphene nanoribbons doped with BN chains

Using density-functional theory and the non-equilibrium Green's function method, the electron transport properties of zigzag graphene nanoribbons (ZGNRs) doped with BN chains are studied by systematically calculating the energy band structure, density of states and the transmission spectra for the systems. The BN chains destroyed the electronic transport properties of the ZGNRs, and an energy gap appeared for the ZGNRs, and displayed variations from a metal to a wide-gap semiconductor. With an increase in the number of BN chains, the band gap increased gradually in the band structure and the transmission coefficient decreased near the Fermi surface. Additionally, the doping position had a significant effect on the electronic properties of the ZGNRs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Investigations of interface spin asymmetry and interfacial resistance in Fe{sub x}Co{sub 100−x}/Ag interface

We investigated current-perpendicular-to-plane (CPP) magnetotransport parameters of Fe{sub x}Co{sub 100−x}/Ag interfaces: interface specific resistance (AR{sub F/N}), extended interface resistance (AR{sup *}{sub F/N}), and spin scattering asymmetry (γ). We also investigated the dependence of interfacial parameters on the giant magnetoresistance effect with CPP geometry. For measuring these parameters, we prepared magnetic multilayers and pseudo spin valves (PSVs), combining the ferromagnetic (F) alloys Fe, Co, Fe{sub 50}Co{sub 50}, and Fe{sub 30}Co{sub 70} with the nonmagnetic (N) metal Ag. In all cases, the largest AR{sub F/N} value was found to be ∼0.68 mΩ μm{sup 2} with an enhanced AR{sup *}{sub F/N} value of ∼1.9 mΩ μm{sup 2} for a (001)-oriented Fe/Ag interface, which suggests that spin-up and spin-down electrons on the Fermi surface have very different transmission probabilities. Such an interface can act as a spin filter through which only one type of electrons can pass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

First-principles study of electronic properties of Si doped FeSe{sub 0.9} alloys

We have performed first-principles study of electronic and superconducting properties of FeSe{sub 0.9-x}Si{sub x} (x = 0.0, 0.05) alloys using Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). In our calculations, we used the local density approximation (LDA) for the exchange correlation potential. Our calculations show that these alloys are nonmagnetic in nature. We found that the substitution of Si at Se site into FeSe{sub 0.9} made subtle affects in the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe{sub 0.9} and FeSe{sub 0.85}Si{sub 0.05} alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Itinerant magnetism in metallic CuFe 2 Ge 2

Theoretical calculations are performed to understand the electronic structure and magnetic properties of CuFe 2 Ge 2 . The band structure reveals large electron density N(E F ) at the Fermi level suggesting a strong itinerant character of magnetism. The Fermi surface is dominated by two dimensional sheet like structures, with potentially strong nesting between them. The magnetic ground state appears to be ferromagnetic along a and antiferromagnetic in other directions. The results show that CuFe 2 Ge 2 is an antiferromagnetic metal, with similarities to the Fe-based superconductors; such as magnetism with substantial itinerant character and coupling between magnetic order and electrons at the Fermi energy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantization of the band at the surface of charge density wave material 2H-TaSe 2

By using angle-resolved photoemission spectroscopy combined with the first-principles electronics atructure calculations, we report the quantum well states at the surface of a single crystal 2H-TaSe 2 . We observed sub-bands at the three-dimensional Brillouin zone center forming the quantized states due to its highly dispersive nature and light effective mass along k z direction. The quantized sub-bands shift upward towards E F with the decrease of temperature across TCDW. The band shift could not be explained by two-dimensional Fermi-surface nesting-driven charge density waves(CDW), nor by purely strong electron-phonon coupling only. The CDW in 2H-TaSe 2 is likely related to the bands at higher binding energy, and the CDW mechanism could be explained by the excitons, and our observation gives support to this scenario.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Berry Phase and Model Wave Function in the Half-Filled Landau Level

We construct model wave functions for the half-filled Landau level parametrized by “composite fermion occupation-number configurations” in a two-dimensional momentum space, which correspond to a Fermi sea with particle-hole excitations. When these correspond to a weakly excited Fermi sea, they have a large overlap with wave functions obtained by the exact diagonalization of lowest-Landau-level electrons interacting with a Coulomb interaction, allowing exact states to be identified with quasiparticle configurations. We then formulate a many-body version of the single-particle Berry phase for adiabatic transport of a single quasiparticle around a path in momentum space, and evaluate it using a sequence of exact eigenstates in which a single quasiparticle moves incrementally. In this formulation the standard free-particle construction in terms of the overlap between “periodic parts of successive Bloch wave functions” is reinterpreted as the matrix element of a “momentum boost” operator between the full Bloch states, which becomes the matrix elements of a Girvin-MacDonald-Platzman density operator in the many-body context. Here, this allows the computation of the Berry phase for the transport of a single composite fermion around the Fermi surface. In addition to a phase contributed by the density operator, we find a phase of exactly π for this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Stabilizing the Metallic State in a Quasi-Two-Dimensional (ET){sub 8}Hg{sub 4}Br{sub 12}(C{sub 6}H{sub 5}Cl){sub 2} Organic Metal under a Pressure of 6 kbar

A quasi-two-dimensional (ET){sub 8}Hg{sub 4}Br{sub 12}(C{sub 6}H{sub 5}Cl){sub 2} organic metal undergoes the metal–dielectric transition at T ~ 90 K upon cooling. An external pressure of P ~ 6 kbar completely recovers the metallic state and makes it possible to observe the Shubnikov–de Hass oscillations with a frequency of F ≈ 215 T and a cyclotron mass of m* ≈ 0.95m{sub 0}. The behavior of the oscillations is consistent with the Fermi surface representation in the form of electron and hole orbits covering the same areas of the first Brillouin zone.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb

CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Observation of Fermi arcs and Weyl nodes in a noncentrosymmetric magnetic Weyl semimetal

Weyl semimetal (WSM), a novel state of quantum matter, hosts Weyl fermions as emergent quasiparticles resulting from the breaking of either inversion or time-reversal symmetry. Magnetic WSMs that arise from broken time-reversal symmetry provide an exceptional platform to understand the interplay between magnetic order and Weyl physics, but only a few WSMs have been realized. Here, in this study, we identify CeAlSi as a new noncentrosymmetric magnetic WSM via angle-resolved photoemission spectroscopy (ARPES) and first-principles, density-functional theory based calculations. Our surface-sensitive vacuum ultraviolet ARPES data confirm the presence of surface Fermi arcs as the conclusive evidence for the existence of the Weyl semimetallic state in CeAlSi. We also observe bulk Weyl cones at the Fermi arc terminations in CeAlSi using bulk-sensitive soft-x-ray ARPES measurements. These results implicate CeAlSi as a unique platform for investigating exotic quantum phenomena resulting from the interaction of topology and magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Effect of Pressure on the Electronic, Magnetic, and Optical Properties of the In{sub 0.75}Cr{sub 0.25}P Compound

Using the density functional theory (DFT) approach and full-potential linearized augmented plane waves (FP-LAPW) method, some of the electronic (density of states, band structure, and Fermi surfaces), magnetic (total and local magnetic moments, spin polarization, exchange constants), and optical properties (dielectric function, energy loss function, and refractive index) were investigated. The GGA + U approximation was used for the exchange-correlation term. The effect of hydrostatic pressure up to 20 GP has been studied on these properties. The results show that the In{sub 0.75}Cr{sub 0.25}P compound is a half metal with 100% spin polarization at the Fermi level and the increment of pressure does not change its half-metallic behavior. The half-metal gap achieved for this compound is variable between 1.38 and 1.5 eV. The interaction between Cr and P atoms in this compound is an anti-ferromagnetic type. It was observed that the total magnetic moment for this compound is about 3 μ{sub B}. Local magnetic moments change with increasing pressure, but the total magnetic moment remains unaffected by increasing the pressure. Calculations of the optical properties of the In{sub 0.75}Cr{sub 0.25}P compound showed that the dominant mechanism for the low-energy photons is due to the induced free carriers of the Cr atom, and the optical properties of this compound, in particular the refractive index in the visible region, change with increasing pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Compton profile of VO 2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal

Many-body diffusion Monte Carlo is used to obtain the first-principles momentum distribution and Compton profile of vanadium dioxide. Our results for the Compton profile are in good agreement with the experimental values, and we show that good qualitative agreement in the scaled Compton profile difference across the monoclinic to rutile phase transition depends on an accurate description of electron correlation. The electron momentum distribution enables new insights into the metal-insulator phase transition. For example, the probability for electron scattering in the proximity of the Fermi surface (forward scattering) is suppressed in the vanadium chain direction (rutile c axis) but enhanced in perpendicular directions. However, along the c axis we observe an increase at ~2k F in the momentum distribution, which is characteristic for Friedel oscillations (backscattering). Our analysis of the momentum distribution supports experimentally observed anisotropies and provides an explanation for the anomalously low electronic thermal conductivity observed recently in the metallic phase. Furthermore, our results indicate non-Fermi liquid behavior as well as quasi-one-dimensional Friedel oscillations in the metallic rutile phase, which is reminiscent of a Tomanaga-Luttinger liquid with impurities.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Creating Spin-One Fermions in the Presence of Artificial Spin–Orbit Fields: Emergent Spinor Physics and Spectroscopic Properties

We propose the creation and investigation of a system of spin-one fermions in the presence of artificial spin–orbit coupling, via the interaction of three hyperfine states of fermionic atoms to Raman laser fields. We explore the emergence of spinor physics in the Hamiltonian described by the interaction between light and atoms, and analyze spectroscopic properties such as dispersion relation, Fermi surfaces, spectral functions, spin-dependent momentum distributions and density of states. Connections to spin-one bosons and SU(3) systems is made, as well relations to the Lifshitz transition and Pomeranchuk instability are presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Magnetism and superconductivity in a quasi-2D anisotropic system doped with charge carriers

The theory of multiband superconducting systems with variable density of charge carriers is analyzed. The possibility of emergence of nonphonon high-temperature superconductivity due to the predominance of electron–electron interband interactions over intraband interactions, as well as due to the fact that the thermodynamic and magnetic properties of multiband systems in the superconducting phase differ qualitatively from those of single-band systems, is indicated. Phase transitions in a quasi-2D anisotropic medium upon a change in the carrier concentration, i.e., a transition from the commensurate to the incommensurate state of the spin density wave, are analyzed. Such a transition is observed when the Umklapp processes in the lattice structure are taken into account. These processes facilitate a deviation of wavevector Q of the spin density wave from 2k{sub F}, as well as a displacement of the bandgap relative to the Fermi surface. This leads to the generation of free charge carriers and the possibility of superconductivity. It is shown that superconductivity accompanies the magnetism. The conditions for the coexistence of these two phenomena are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗