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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multiple Charge Density Waves and Superconductivity Nucleation at Antiphase Domain Walls in the Nematic Pnictide Ba 1– x Sr x Ni 2 As 2

How superconductivity interacts with charge or nematic order is one of the great unresolved issues at the center of research in quantum materials. Ba 1– x Sr x Ni 2 As 2 (BSNA) is a charge ordered pnictide superconductor recently shown to exhibit a sixfold enhancement of superconductivity due to nematic fluctuations near a quantum phase transition (at $x_c$ = 0.7). The superconductivity is, however, anomalous, with the resistive transition for $0.4 < x < x_c$ occurring at a higher temperature than the specific heat anomaly. Here, using x-ray scattering, we discovered a new charge density wave (CDW) in BSNA in this composition range. The CDWis commensurate with a period of two lattice parameters, and is distinct from the two CDWs previously reported in this material. We argue that the anomalous transport behavior arises from heterogeneous superconductivity nucleating at antiphase domain walls in this CDW. We also present new data on the incommensurate CDW, previously identified as being unidirectional, showing that it is a rotationally symmetric “4$\textit{Q}$” state with $C_4$ symmetry. Our study establishes BSNA as a rare material containing three distinct CDWs, and an exciting test bed for studying coupling between CDW, nematic, and SC orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Magnetism and Superconductivity in Iron Pnictides

The discovery of high temperature superconductivity in iron pnictides and chalcogenides has resulted in surprising new insights into high temperature superconductivity and its relationship with magnetism. Here we provide an overview of some of what is known about these materials and in particular about the interplay of magnetism and superconductivity in them. Similarities and contrasts with cuprate superconductors are emphasized and the superconducting pairing is discussed within the framework of spin fluctuation induced pairing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Twofold spin-triplet pairing states and tunneling conductance in ferromagnet/ferromagnet/iron pnictide superconductor heterojunctions

By applying an extended eight-component Bogoliubov–de Gennes equation, we study theoretically the tunneling conductance in clean ferromagnet/ferromagnet/iron pnictide superconductor (FM/FM/iron-based SC) heterojunctions. Under the condition of noncollinear magnetizations, twofold novel Andreev reflections exist due to the existence of two bands in the SC, in which the incident electron and the two Andreev-reflected holes, belonging to the same spin subband, form twofold spin-triplet pairing states near the FM/iron-based SC interface. It is shown that the conversions of the conductance not only between the zero-bias peak and valley at zero energy but also between the peaks and dips at two gap energies are strongly dependent on both the interband coupling strength in the SC and the spin polarization in the FM. The qualitative differences from tunneling into a conventional s-wave SC are also presented, which may help with experimentally probing and identifying the antiphase s-wave pairing symmetry in the iron-based SC. -- Highlights: •An eight-component Bogoliubov–de Gennes (BDG) equation. •Twofold novel ARs and twofold usual ARs. •Conversions of conductance between the zero-bias peak and valley at zero energy. •Conversions of conductance between peaks and dips at two gap energies. •The importance of the interband coupling strength in the SC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Synthesis and structure of Sr 14 Zn 1+ x As 11 and Eu 14 Zn 1+ x As 11 (x ≤ 0.5). New members of the family of pnictides isotypic with Ca 14 AlSb 11 , exhibiting a new type of structural disorder

Systematic investigation of the ternary systems A–Zn–As (A = Sr, Eu) led to the discovery of two new ternary phases, Sr 14 Zn 1+x As 11 and Eu 14 Zn 1+x As 11 (x ≤ 0.5). Both title compounds were structurally characterized by single-crystal X-ray diffraction. The basic structure of these new arsenides is akin to that of the numerous other pnictides adopting the tetragonal Ca 14 AlSb 11 structure type (space group I4 1 / acd (No. 142); Z = 8). The main difference is the presence of an interstitial Zn atom, located in a nearly trigonal-planar coordination environment of three As atoms. Four such fragments share common edges with the regular ZnAs 4 tetrahedron, to form an unusual new structural unit with the formula [Zn 1+x Sb 8] . The small uptake of additional zinc is needed to augment the overall valence electron count, thereby driving the system to an electronically charge-balanced state. Upon partial substitution of the nominally divalent Sr with a trivalent La, the equivalent of electron doping, the structure rids itself of the interstitial zinc, as demonstrated on the example of Sr 13.30(2) La 0.70 ZnAs 11 , which was also structurally characterized by single-crystal X-ray diffraction as part of this study. In conclusion, electronic structure calculations for the idealized composition Sr 14 ZnAs 11 confirm the speculated electron-deficient assignment, and suggest intrinsic semiconducting behavior for the one-electron richer Sr 14 Zn 1+x As 11 (x = 0.5) and Sr 13 LaZnAs 11 , respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

New layered quaternary Zintl pnictide oxides Ba 2 Zn 2 Pn 2 O ( Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties

Three new heteroanionic oxypnictides, Ba 2 Zn 2 Sb 2 O, Ba 2 Zn 2 Bi 2 O, and the solid solution Ba 2 Zn 2 Sb 2−x Bi x O (x ≈ 1.1–1.6), have been synthesized and structurally characterized. They are isostructural with their Mn-bearing analog, adopting the Ba 2 Mn 2 Sb 2 O-type structure (space group P6 3 /mmc, No. 194), and feature a double-layered 2D $^{2}_{∞}$ [Zn 2 Pn 2 O] 2- substructure (Pn = Sb, Bi, Sb/Bi) composed of corner-sharing, distorted tetrahedral ZnPn 3 O units. Electronic structure calculations reveal a systematic progression from semiconducting Ba 2 Zn 2 Sb 2 O to metallic Ba 2 Zn 2 Bi 2 O as Bi content increases. These trends are corroborated by transport property measurements, with Ba 2 Zn 2 Sb 0.9(1) Bi 1.1 O exhibiting relatively low electrical resistivity, high Hall mobilities of ∼160 cm 2 /V·s, and large Seebeck coefficients from 69 to 132 μV K −1 over the 300–600 K temperature range. Comparison with structurally related Zintl pnictides, such as SrIn 2 As 2 and PrZn 3 As 3 phases, situates Ba 2 Zn 2 Pn 2 O (Pn = Sb, Bi) within a broader family of heteroanionic oxypnictide Zintl compounds, highlighting their structural flexibility and amenability to band engineering. Finally, electronic structure and bonding considerations point to tunable semiconducting behavior and underscore the relevance of these materials for thermoelectric and topological applications.

Band engineering↗
DOE OSTI2018

Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts

Dielectric screening plays an important role in reducing the strength of carrier scattering and trapping by point defects for many semiconductors such as the halide perovskite solar materials. However, it was rarely considered as a screen to find new electronic semiconductors. We performed a material search study using the dielectric properties as a screen to identify potential electronic materials in the class of metal-pnictide ternary sulfosalts, containing Bi or Sb. These salts are basically ionic due to the electronegativity difference between the S and both the metal and pnictogen elements. However, we do find significant cross-gap hybridization between the S p-derived valence bands and pnictogen p-derived conduction bands in many of the materials. This leads to enhanced Born effective charges and, in several cases, highly enhanced dielectric constants. We find a chemical rule for high dielectric constants in terms of the bond connectivity of the pnictogen-chalcogen part of the crystal structure. We additionally find a series of compounds with low effective mass, high dielectric constant, and other properties that suggest good performance as electronic materials and also several potential thermoelectric compounds. Experimental optical data and solar conversion efficiency are reported for Sn-Sb-S samples, and results in accord with predicted good performance are found. The results illustrate the utility of dielectric properties as a screen for identifying complex semiconductors.

14 SOLAR ENERGY↗
DOE OSTI2016

A Mott insulator continuously connected to iron pnictide superconductors

Iron-based superconductivity develops near an antiferromagnetic order and out of a bad-metal normal state, which has been interpreted as originating from a proximate Mott transition. Whether an actual Mott insulator can be realized in the phase diagram of the iron pnictides remains an open question. Here we use transport, transmission electron microscopy, X-ray absorption spectroscopy, resonant inelastic X-ray scattering and neutron scattering to demonstrate that NaFe 1-x Cu x As near x≈0.5 exhibits real space Fe and Cu ordering, and are antiferromagnetic insulators with the insulating behaviour persisting above the Néel temperature, indicative of a Mott insulator. On decreasing x from 0.5, the antiferromagnetic-ordered moment continuously decreases, yielding to superconductivity ~x=0.05. Our discovery of a Mott-insulating state in NaFe 1-x Cu x As thus makes it the only known Fe-based material, in which superconductivity can be smoothly connected to the Mott-insulating state, highlighting the important role of electron correlations in the high-T c superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ultrafast observation of critical nematic fluctuations and giant magnetoelastic coupling in iron pnictides

Many of the iron pnictides have strongly anisotropic normal-state characteristics, important for the exotic magnetic and superconducting behaviour these materials exhibit. Y et, the origin of the observed anisotropy is unclear. Electronically driven nematicity has been suggested, but distinguishing this as an independent degree of freedom from magnetic and structural orders is difficult, as these couple together to break the same tetragonal symmetry. Here we use time-resolved polarimetry to reveal critical nematic fluctuations in unstrained Ba(Fe 1-x Co x ) 2 As 2 . The femtosecond anisotropic response, which arises from the two-fold in-plane anisotropy of the complex refractive index, displays a characteristic two-step recovery absent in the isotropic response. The fast recovery appears only in the magnetically ordered state, whereas the slow one persists in the paramagnetic phase with a critical divergence approaching the structural transition temperature. The dynamics also reveal a gigantic magnetoelastic coupling that far exceeds electron–spin and electron–phonon couplings, opposite to conventional magnetic metals.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Chalcogenide and pnictide nanocrystals from the silylative deoxygenation of metal oxides

Transition metal chalcogenide and pnictide nanocrystals are of interest for optoelectronic and catalytic applications. In this paper, we present a generalized route to the synthesis of these materials from the silylative deoxygenation of metal oxides with trimethylsilyl reagents. Specific nanophases produced in this way include Ni 3 S 2 , Ni 5 Se 5 , Ni 2 P, Co 9 S 8 , Co 3 Se 4 , CoP, Co 2 P, and heterobimetallic (Ni/Co) 9 S 8 . The resulting chalcogenide nanocrystals are hollow, likely due to differential rates of ion diffusion during the interfacial phase transformation reaction (Kirkendall-type effect). In contrast, the phosphide nanocrystals are solid, likely because they form at higher reaction temperatures. Finally, in all cases, simultaneous partial decomposition of the deoxygenating silyl reagent produces a coating of amorphous silica around the newly formed nanocrystals, which could impact their stability and recyclability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Novel electronic nematicity in heavily hole-doped iron pnictide superconductors

Significance Strongly correlated electron systems often exhibit exotic states of matter, and perhaps the most surprising is the electronic nematicity with broken rotational symmetry. In such nematic states, the nematic director usually points to certain directions of the underlying crystal, and, thus, these states have been classified as Ising-type. Here, we find in a heavily hole-doped iron-pnictide system that the director is rotated by 45° from the Fe–Fe direction. Moreover, there is a doping range that shows a signature of a class of electronic quantum liquid-crystalline state of XY type, where the nematic director can point anywhere in the Fe planes. These findings reveal another type of quantum liquid crystals, which are expected to host several unique quantum many-body phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

From d-wave to s-wave pairing in the iron-pnictide superconductor (Ba, K)Fe2As2

The nature of the pairing state in iron-based superconductors is the subject of much debate. Here we argue that in one material, the stoichiometric iron pnictide KFe2As2, there is overwhelming evidence for a d-wave pairing state, characterized by symmetry-imposed vertical line nodes in the superconducting gap. This evidence is reviewed, with a focus on thermal conductivity and the strong impact of impurity scattering on the critical temperature Tc. We then compare KFe2As2 to Ba0.6K0.4Fe2As2, obtained by Ba substitution, where the pairing symmetry is s-wave and the Tc is ten times higher. The transition from d-wave to s-wave within the same crystal structure provides a rare opportunity to investigate the connection between band structure and pairing mechanism. We also compare KFe2As2 to the nodal iron-based superconductor LaFePO, for which the pairing symmetry is probably not d-wave, but more likely s-wave with accidental line nodes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Topological and thermoelectric properties of double antiperovskite pnictides

Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the pnictide based double aPV (2aPV) class introduced here magnetism is very rare, and we address them as new topological materials, possibly with thermoelectric interest. We have found that the 2aPV supercell provides a systematically larger band gap that can serve to inhibit bulk conductivity, and also large spin–orbit coupling for band inversion. We present examples from a broad study of double antiperovskites focusing on the X 6 AA'B 2 configuration, where X is the alkaline earth element and A and B are the group 5A pnictogens. We find that an 'extended s' state at the valence band minimum, described alternatively as a cation valence state or a modulated interstitial planewave state, plays a crucial role in both topological and thermoelectric properties. Several of these compounds may house topological phases, while transport calculations indicate they may also find themselves useful in thermoelectric applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Study of the second magnetization peak and the pinning behaviour in Ba(Fe 0.935 Co 0.065 ) 2 As 2 pnictide superconductor

Isothermal magnetic field dependence of magnetization and magnetic relaxation measurements were performed for the $H\parallel {\rm{c}}$ axis on a single crystal of Ba(Fe 0.935 Co 0.065 ) 2 As 2 pnictide superconductor having T c = 21.7 K. The second magnetization peak (SMP) for each isothermal M(H) was observed in a wide temperature range from T c to the lowest temperature of measurement (2 K). The magnetic field dependence of relaxation rate R(H), showed a peak (H spt) between H on (onset of SMP in M(H)) and H p (peak field of SMP in M(H)), which is likely to be related to a vortex-lattice structural phase transition, as suggested in the literature for a similar sample. In addition, the magnetic relaxation measured for magnetic fields near H spt showed some noise, which might be the signature of the structural phase transition of the vortex lattice. Analysis of the magnetic relaxation data using Maley's criterion and the collective pinning theory suggested that the SMP in the sample was due to the collective (elastic) to plastic creep crossover, which was also accompanied by a rhombic to square vortex lattice phase transition. The analysis of the pinning force density suggested a single dominating pinning mechanism in the sample, which did not showing the usual $\delta {l}$ and $\delta {T}_{{\rm{c}}}$ nature of pinning. Furthermore, the critical current density (J c ), estimated using the Bean critical state model, was found to be 5 × 10 5 A cm - 2 at 2 K in the zero magnetic field limit. Surprisingly, the maximum of the pinning force density was not responsible for the maximum value of the critical current density in the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Broken mirror symmetry, incommensurate spin correlations, and B 2 g nematic order in iron pnictides

Motivated by recent experiments in the extremely hole doped iron pnictide compounds AFe 2 As 2 (A = K, Rb, Cs), we consider spin-driven nematic order for incommensurate magnetic fluctuations. We classify the nematic order parameters by broken mirror symmetries of the tetragonal D 4h point group, and use this scheme to construct a general Ginzburg-Landau theory that links the nematic order to spatial pattern of magnetic fluctuations. Our analysis points to incommensurate (q,q) magnetic fluctuations as underlying a B 2 g nematic order in AFe 2 As 2 . We substantiate this idea by microscopic calculations based on three-sublattice (2π/3,2π/3) spin correlations in an extended bilinear-biquadratic Heisenberg model. Our classification scheme provides symmetry-based understanding for quasidegeneracy of several nematic channels. The proposed mechanism resolves recently emerged experimental puzzles. Furthermore, we suggest ways to further test it in future experiments and discuss the implications of our results for iron-based high temperature superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Nonlocal correlations in iron pnictides and chalcogenides

Deviations of low-energy electronic structurse of iron-based superconductors from density-functional-theory predictions have been parametrized in terms of band- and orbital-dependent mass renormalizations and energy shifts. The former have typically been described in terms of a local self-energy within the framework of dynamical mean field theory, while the latter appears to require nonlocal effects due to interband scattering. By calculating the renormalized band structure in both random phase approximation (RPA) and the two-particle self-consistent approximation (TPSC), we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by a nonlocal self-energy. In particular, Fermi pocket shrinkage as seen in experiments occurs due to repulsive interband finite-energy scattering. For the canonical iron chalcogenide system FeSe in its bulk tetragonal phase, the situation is, however, more complex since even including momentum-dependent band renormalizations cannot explain experimental findings. We propose that the nearest-neighbor Coulomb interaction may play an important role in band-structure renormalization in FeSe. Finally, we further compare our evaluations of nonlocal quasiparticle scattering lifetime within RPA and TPSC with experimental data for LiFeAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Spectral density in a nematic state of iron pnictides

Using cluster-perturbation theory, we calculate the spectral density A(k, ) for a nematic phase of models describing pnictide superconductors, where very short-range magnetic correlations choose the ordering vector ( ,0) over the equivalent (0, ) and thus, break the fourfold rotation symmetry of the underlying lattice without inducing long-range magnetic order. In excellent agreement with angle-resolved photoemission spectroscopy (ARPES), we find that the yz bands at X move to higher energies. When on-site Coulomb repulsion brings the system close to a spin-density wave (SDW) and renormalizes the bandwidth by a factor of 2, even small anisotropic couplings of 10 15 meV strongly distort the bands, splitting the formerly degenerate states at X and Y by 70 meV and shifting the yz states at X above the chemical potential. This similarity to the SDW bands is in excellent agreement with ARPES. An important difference to the SDW bands is that the yz bands still cross the Fermi level, again in agreement with experiments. We find that orbital weights near the Fermi surface provide a better characterization than overall orbital densities and orbital polarization.

Daghofer, M.↗
DOE OSTI2016

Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn 2 As 2 and BaMn 2 Sb 2

We performed an angle-resolved photoemission spectroscopy study of BaMn 2 As 2 and BaMn 2 Sb 2 , which are isostructural to the parent compound BaFe 2 As 2 of the 122 family of ferropnictide superconductors. We show the existence of a strongly k z -dependent band gap with a minimum at the Brillouin zone center, in agreement with their semiconducting properties. Despite the half filling of the electronic 3d shell, we show that the band structure in these materials is almost not renormalized from the Kohn-Sham bands of density functional theory. Finally, our photon-energy-dependent study provides evidence for Mn-pnictide hybridization, which may play a role in tuning the electronic correlations in these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Validity of the local approximation in iron pnictides and chalcogenides

We introduce a methodology to treat different degrees of freedom at different levels of approximation. We use cluster DMFT (dynamical mean field theory) for the t 2g electrons and single site DMFT for the e g electrons to study the normal state of the iron pnictides and chalcogenides. Furthermore, in the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of single site DMFT for these materials and for other Hunds metals. Here we solve the corresponding impurity model with CTQMC (continuous time quantum Monte Carlo) and find that the minus sign problem is not severe in regimes of moderate mass renormalization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗