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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe 2

Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe 2 ) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking. We present first principles calculations of structural phase energetics, band dispersion near the Fermi level, phonon properties and vibrational modes at the Brillouin zone center for different layer numbers, crystal phases and stacking geometries. Evolution of the Fermi surfaces as well as the phonon dispersions as a function of layer number reveals dramatic dimensionality effects in this CDW material. Lastly, our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Theoretical approach to resonant inelastic x-ray scattering in iron-based superconductors at the energy scale of the superconducting gap

We develop a phenomenological theory to predict the characteristic features of the momentum-dependent scattering amplitude in resonant inelastic x-ray scattering (RIXS) at the energy scale of the superconducting gap in iron-based super-conductors. Taking into account all relevant orbital states as well as their specific content along the Fermi surface we evaluate the charge and spin dynamical structure factors for the compounds LaOFeAs and LiFeAs, based on tight-binding models which are fully consistent with recent angle-resolved photoemission spectroscopy (ARPES) data. We find a characteristic intensity redistribution between charge and spin dynamical structure factors which discriminates between sign-reversing and sign-preserving quasiparticle excitations. Consequently, our results show that RIXS spectra can distinguish between s± and s++ wave gap functions in the singlet pairing case. In addition, we find that an analogous intensity redistribution at small momenta can reveal the presence of a chiral p-wave triplet pairing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Anomalous electronic structure and magnetoresistance in TaAs 2

We report that the change in resistance of a material in a magnetic field reflects its electronic state. In metals with weakly- or non-interacting electrons, the resistance typically increases upon the application of a magnetic field. In contrast, negative magnetoresistance may appear under some circumstances, e.g., in metals with anisotropic Fermi surfaces or with spin-disorder scattering and semimetals with Dirac or Weyl electronic structures. Here we show that the non-magnetic semimetal TaAs 2 possesses a very large negative magnetoresistance, with an unknown scattering mechanism. In conclusion, density functional calculations find that TaAs 2 is a new topological semimetal [Z 2 invariant (0;111)] without Dirac dispersion, demonstrating that a negative magnetoresistance in non-magnetic semimetals cannot be attributed uniquely to the Adler-Bell-Jackiw chiral anomaly of bulk Dirac/Weyl fermions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Phonon triggered rhombohedral lattice distortion in vanadium at high pressure

In spite of the simple body-centered-cubic crystal structure, the elements of group V, vanadium, niobium and tantalum, show strong interactions between the electronic properties and lattice dynamics. Further, these interactions can be tuned by external parameters, such as pressure and temperature. We used inelastic x-ray scattering to probe the phonon dispersion of single-crystalline vanadium as a function of pressure to 45 GPa. Our measurements show an anomalous high-pressure behavior of the transverse acoustic mode along the (100) direction and a softening of the elastic modulus C44 that triggers a rhombohedral lattice distortion occurring between 34 and 39 GPa. Lastly, our results provide the missing experimental confirmation of the theoretically predicted shear instability arising from the progressive intra-band nesting of the Fermi surface with increasing pressure, a scenario common to all transition metals of group V.

36 MATERIALS SCIENCE↗
DOE OSTI2016

s± pairing near a Lifshitz transition

Observations of robust superconductivity in some of the iron based superconductors in the vicinity of a Lifshitz point where a spin density wave instability is suppressed as the hole band drops below the Fermi energy raise questions for spin-fluctuation theories. In this paper we discuss spin-fluctuation pairing for a bilayer Hubbard model, which goes through such a Lifshitz transition. Our results show s± pairing with a transition temperature that peaks beyond the Lifshitz point and a gap function that has essentially the same magnitude but opposite sign on the incipient hole band as it does on the electron band that has a Fermi surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Iron arsenides with three-dimensional FeAs layer networks: Can(n+1)/2(Fe1-xPtx)(2+3n)Ptn(n-1)/2As(n+1)(n+2)/2 (n=2, 3)

We report the comprehensive studies between synchrotron X-ray diffraction, electrical resistivity and magnetic susceptibility experiments for the iron arsenides Can(n+1)/2(Fe1-xPtx)(2+3n)Ptn(n -1)/2As(n+1)(n+2)/2 for n=2 and 3. Both structures crystallize in the monoclinic space group P21/m (#11) with three-dimensional FeAs structures. The horizontal FeAs layers are bridged by inclined FeAs planes through edge-sharing FeAs5 square pyramids, resulting in triangular tunneling structures rather than the simple layered structures found in conventional iron arsenides. n=3 system shows a sign of superconductivity with a small volume fraction. Our first-principles calculations of these systems clearly indicate that the Fermi surfaces originate from strong Fe-3d characters and the three-dimensional nature of the electric structures for both systems, thus offering the playgrounds to study the effects of dimensionality on high Tc superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Energy band structure and metal-organic interactions in tetracyanoquinodimethane (TCNQ) and N,N'-dicyanoquinonediimine (DCNQI) materials

The interplay of metal orbitals in metal TCNQ (7,7,8,8-tetracyanoquinodimethane) and DCNQI (N,N'-dicyanoquinonediimine) complexes is investigated on the basis of molecular orbital calculations. For the M(TCNQ) materials, where M = Na, K, Rb, Cs, Tl, Cu, and Ag, the conductivity decreases with the increase in dimerization. Some Cu compounds, however, exhibit uniform columns and higher conducting properties, for which hybridization of the Cu 3d orbitals with the organic radicals is expected. The energy level of Tl 6s is slightly more separated from the TCNQ LUMO, but could potentially mediate similar metal–organic interactions. A simple analytical energy band model is proposed to evaluate the hybridization of the metal orbitals, providing the criteria to form a closed Fermi surface. Accordingly, semiconducting and comparatively high-conducting states of many Cu and Tl TCNQ complexes with uniform columns are to be regarded as a Mott insulating state rather than a Peierls insulating state.

Kojima, Hirotaka↗
DOE OSTI2016

Superconductivity in CaBi 2

We observed superconductivity with critical temperature T c = 2.0 K in self-flux-grown single crystals of CaBi 2 . This material adopts the ZrSi 2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi 2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at T c is ΔC/γT c = 1.41, confirming bulk superconductivity; the Sommerfeld coefficient γ = 4.1 mJ mol -1 K -2 and the Debye temperature Θ D = 157 K. The electron–phonon coupling strength is λ el–ph = 0.59, and the thermodynamic critical field H c is low, between 111 and 124 Oe CaBi 2 is a moderate coupling type-I superconductor. Our results of electronic structure calculations are reported and charge densities, electronic bands, densities of states and Fermi surfaces are discussed, focusing on the effects of spin–orbit coupling and electronic property anisotropy. Furthermore, we find a mixed quasi-2D + 3D character in the electronic structure, which reflects the layered crystal structure of the material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene

Identifying materials with intrinsically high thermoelectric performance remains a challenge even with the aid of a high-throughput search. Here, using a chemically intuitive approach based on the bond-orbital theory, three anisotropic 2D group-V materials (monolayer black phosphorus, α-arsenene, and aW-antimonene) are identified as candidates for high thermoelectric energy conversion efficiency. Concepts, such as bond length, bond angle, and bond strength, are used to explain the trends in their electronic properties, such as the band gap and the effective mass. Our first principles calculations confirm that high carrier mobilities and large Seebeck coefficients can be obtained at the same time in these materials, due to complex Fermi surfaces originating from the anisotropic structures. An intuitive understanding of how the bonding character affects phonon transport is also provided with emphasis on the importance of bonding strength and bond anharmonicity. High thermoelectric performance is observed in these materials. In conclusion, our approach provides a powerful tool to identify new thermoelectric materials and evaluate their transport properties.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2017

Spectroscopic signature of moment-dependent electron–phonon coupling in 2 H -TaS 2

Here, charge density wave (CDW) order is ubiquitous among low-dimensional electronic systems, as realized in layered materials such as various 1 T and 2 H polytypes of transition metal dichalcogenides (TMDs). In particular, 2 H -TaS 2 , a prominent member of the vast family of TMDs, hosts a canonical CDW phase transition whose mechanism remains controversial even after decades of research. Using state-of-the-art angle resolved photoemission spectroscopy (ARPES) measurements, we report, for the first time, pronounced many-body renormalizations in 2 H -TaS 2 . These renormalizations are manifested by the presence of multiple slope changes, known as “kinks”, in the electronic dispersions. The temperature independence of the kink energies and their close correspondence with the phonon frequencies of the system evidence that these renormalizations are caused by electron–phonon interactions. In addition, the electron–phonon coupling parameter is momentum-dependent, and the CDW vector is not compatible with any of the Fermi surface nesting vectors. Collectively, these observations establish that the origin of the CDW transition in 2 H -TaS 2 is not the same as that of the Peierls ordering transition, rather this transition is triggered by strong electron–phonon coupling including its momentum anisotropy. The commonality between the ARPES data on 2 H -TaS 2 and those on 2H-TaSe 2 and 2 H -NbSe 2 rationalize the above interpretation of the CDW transition being generic to incommensurate CDW orders in 2 H polytypes of TMDs.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Single crystal growth, transport and scanning tunneling microscopy and spectroscopy of FeSe 1-x S x

Here, single crystals of sulfur-substituted iron selenide, FeSe 1- x S x , were grown within eutectics of molten halides, AlCl 3 /KCl, AlCl 3 /KCl/NaCl or AlCl 3 /KBr, under permanent temperature gradient. The innovative “ampoule in ampoule” design of a crystallization vessel allows obtaining mm-sized plate-like single crystals with a sulfur content up to x ~ 0.19. The sharp anomalies in the physical properties indicate the superconducting and nematic phase transitions in FeSe 0.96 at T C = 8.4 K and T N = 90 K, respectively. Scanning tunneling microscopy unearths the presence of dumbbell defects associated with Fe vacancies and dark defects at the chalcogen site associated with S within the FeSe 1- x S x series of compounds. Scanning tunneling spectroscopy shows the presence of two different superconducting gaps at both hole and electron pockets of the Fermi surface for low S content levels. As a function of sulfur content, T C follows the conventional dome-shaped curve while T N decreases with x . The overall appearance of the T – x phase diagram of FeSe 1- x S x suggests the importance of nematic fluctuations for the formation of the superconducting state in these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Electron-doping-induced destabilization of the dimerized insulating state in monolayer IrTe 2

The ability to tune the electronic phases of two-dimensional (2D) materials through external perturbations provides a powerful route to engineer functional nanoscale systems. In particular, the ground state of monolayer (ML) 1T-IrTe 2 is highly sensitive to the interplay between local chemical bonding and global electronic topology, leading to a unique 2 × 1 dimerized insulating phase. Here, we present an angle-resolved photoemission study on the evolution of the electronic structure in ML IrTe 2 induced by in situ Rb adsorption. We find that Rb adsorption suppresses the 2 × 1 dimerized phase in ML IrTe 2 , inducing a clear insulator-to-metal transition. This transition is characterized by a reconstruction of the band topology toward a bilayer-like metallic configuration. Combined with first-principles calculations, our results demonstrate that the collapse of the insulating state originates from Ir valence change and suppression of Fermi surface nesting-driven instabilities. Our findings establish ML IrTe 2 as a model system for investigating instability-driven phase control in 2D materials and highlight its potential for tunable electronic applications.

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

Electronic structure of monolayer 1T'-MoTe 2 grown by molecular beam epitaxy

Monolayer transition metal dichalcogenides (TMDCs) in the 1T' structural phase have drawn a great deal of attention due to the prediction of quantum spin Hall insulator states. The band inversion and the concomitant changes in the band topology induced by the structural distortion from 1T to 1T' phases are well established. However, the bandgap opening due to the strong spin-orbit coupling (SOC) is only verified for 1T'-WTe 2 recently and still debated for other TMDCs. Here we report a successful growth of high-quality monolayer 1T'-MoTe 2 on a bilayer graphene substrate through molecular beam epitaxy. Using in situ angle-resolved photoemission spectroscopy (ARPES), we have investigated the low-energy electronic structure and Fermi surface topology. The SOC-induced breaking of the band degeneracy points between the valence and conduction bands is clearly observed by ARPES. However, the strength of SOC is found to be insufficient to open a bandgap, which makes monolayer 1T'-MoTe 2 on bilayer graphene a semimetal.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Nanoscale measurement of Nernst effect in two-dimensional charge density wave material 1T-TaS 2

Advances in nanoscale material characterization on two-dimensional van der Waals layered materials primarily involve their optical and electronic properties. The thermal properties of these materials are harder to access due to the difficulty of thermal measurements at the nanoscale. In this work, we create a nanoscale magnetothermal device platform to access the basic out-of-plane magnetothermal transport properties of ultrathin van der Waals materials. Specifically, the Nernst effect in the charge density wave transition metal dichalcogenide 1T-TaS 2 is examined on nano-thin flakes in a patterned device structure. It is revealed that near the commensurate charge density wave (CCDW) to nearly commensurate charge density wave (NCCDW) phase transition, the polarity of the Nernst effect changes. Since the Nernst effect is especially sensitive to changes in the Fermi surface, this suggests that large changes are occurring in the out-of-plane electronic structure of 1T-TaS 2 , which are otherwise unresolved in just in-plane electronic transport measurements. This may signal a coherent evolution of out-of-plane stacking in the CCDW! NCCDW transition.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electron quantum interference in epitaxial antiferromagnetic NiO thin films

The electron reflectivity from NiO thin films grown on Ag(001) has been systematically studied as a function of film thickness and electron energy. A strong electron quantum interference effect was observed from the NiO film, which is used to derive the unoccupied band dispersion above the Fermi surface along the Γ-X direction using the phase accumulation model. The experimental bands agree well with first-principles calculations. A weaker electron quantum interference effect was also observed from the CoO film.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pinning of energy transitions of defects, complexes, and surface states in AlGaN alloys

In this work, we determine the dependence of the defect transition energies, electronic bands, and surface charge neutrality levels in AlGaN. With Vacuum level as reference, we show that energy transitions of localized defects and the surface Fermi level are independent of the alloy composition as electronic bands diverge with the increase in the bandgap as a function of alloy composition. The invariance of localized states on the alloy composition creates a convenient internal reference energy with respect to which other energy states may be measured. We demonstrate a higher generality to the universality rule with the independence of deep transition states of otherwise shallow donor type defects [(+1/+3) transition for VN] and defect complexes (C N +Si III ) in addition to the earlier predicted independent nature of mid-gap states when they are either the antibonding state between cationic impurities and host anion or acceptors at anion sites.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A perspective on the electronic instabilities in kagome AV 3 Sb 5

The electronic properties of solids are strongly shaped by lattice geometry. A prime example is the kagome lattice, whose band structure features van Hove singularities (vHS), flat bands, and Dirac crossings. These characteristics naturally promote strong electronic correlations. In the kagome metals AV 3 Sb 5 , the Fermi level lies close to kagome-derived vHS, placing the system in a regime of heightened electronic susceptibility and correlation-driven instabilities. In this Perspective, we discuss the electronic instabilities observed experimentally in AV 3 Sb 5 , outline the physical pictures that we find most compelling, and share our views on the current excitement, open debates, and future opportunities in these materials. We view AV 3 Sb 5 as a uniquely clean platform for exploring how multiple correlated phases coexist, compete, and intertwine on a single Fermi surface, offering a level of conceptual richness comparable to that of the cuprates. Although a lot of information about AV 3 Sb 5 has been collected in recent years, we still lack a clear understanding of each of its electronic phases or their interplay. Furthermore this Perspective aims to expose the status of the field and cajole a communal effort toward a unified physical description of these compounds.

Yeh, Eric C. H. [University of California, Los Ang↗