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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Relationship Between Nematicity, Antiferromagnetic Fluctuations, and Superconductivity in FeSe 1-x S x Revealed by NMR

The S-substituted FeSe, FeSe 1-x S x , under pressure (p), provides a versatile platform for studying the relationship among nematicity, antiferromagnetism, and superconductivity. Here we present a short review of the recent experimental evidence showing that nematicity has a remarkable impact on the relationship between antiferromagnetic fluctuations and superconductivity. This has been revealed by several 77 Se nuclear magnetic resonance studies that have tracked the variability of antiferromagnetic fluctuations and superconducting transition temperature (T c ) as a function of x and p. T c is roughly proportional to antiferromagnetic fluctuations in the presence or absence of nematic order suggesting the importance of antiferromagnetic fluctuations in the Cooper pairing mechanism in FeSe 1-x S x . However, the antiferromagnetic fluctuations are more effective in enhancing superconductivity in the absence of nematicity as compared to when it is present. These experimental observations give renewed insights into the interrelationships between nematicity, magnetism, and superconductivity in Fe-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Pressure-induced high-temperature superconductivity retained without pressure in FeSe single crystals

To raise the superconducting-transition temperature (T c ) has been the driving force for the long-sustained effort in superconductivity research. Recent progress in hydrides with T c s up to 287 K under pressure of 267 GPa has heralded a new era of room temperature superconductivity (RTS) with immense technological promise. Indeed, RTS will lift the temperature barrier for the ubiquitous application of superconductivity. Unfortunately, formidable pressure is required to attain such high T c s. The most effective relief to this impasse is to remove the pressure needed while retaining the pressure-induced T c without pressure. Here, we show such a possibility in the pure and doped high-temperature superconductor (HTS) FeSe by retaining, at ambient pressure via pressure quenching (PQ), its T c up to 37 K (quadrupling that of a pristine FeSe at ambient) and other pressure-induced phases. We have also observed that some phases remain stable without pressure at up to 300 K and for at least 7 d. The observations are in qualitative agreement with our ab initio simulations using the solid-state nudged elastic band (SSNEB) method. We strongly believe that the PQ technique developed here can be adapted to the RTS hydrides and other materials of value with minimal effort.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on FeSe by Materials Project

FeSe is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one FeSe sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.30 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSe by Materials Project

FeSe crystallizes in the orthorhombic Cmme space group. The structure is one-dimensional and consists of two FeSe ribbons oriented in the (0, 1, 0) direction. Fe2+ is bonded in a distorted linear geometry to two equivalent Se2- atoms. Both Fe–Se bond lengths are 2.28 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Controlled Growth and Chemical Engineering of FeSe‐Based Superconducting Films

Abstract Chemical engineering tailors functional materials to meet the demands of physical and chemical properties, accelerating materials discovery and design in a multidisciplinary field. However, stereotyped synthetic paradigms in physical and chemical approaches obstruct the effective integration of multiple advantages of respective materials exploration methods. Solid state reaction is often considered separately with wet chemistry synthesis route, such as film growth using physical vapor deposition and hydrothermal methods. Here, the controlled growth of FeSe thin films by physical deposition techniques followed by the chemical engineering to create heterogenous interface in FeSe films via a solution‐based environment is demonstrated. The two‐step route allows an expanded crystal structure and enhanced superconducting transition temperature from 3.6 to 38 K, providing a new strategy to design functional hybrid materials.

Huang, Yulong↗
DOE OSTI2024

Synthesis and Polymorph Manipulation of FeSe 2 Monolayers

Polymorph engineering involves the manipulation of material properties through controlled structural modification and is a candidate technique for creating unique two-dimensional transition metal dichalcogenide (TMDC) nanodevices. Despite its promise, polymorph engineering of magnetic TMDC monolayers has not yet been demonstrated. Here we grow FeSe 2 monolayers via molecular beam epitaxy and find that they have great promise for magnetic polymorph engineering. Using scanning tunneling microscopy (STM) and spectroscopy (STS), we find that FeSe 2 monolayers predominantly display a 1T' structural polymorph at 5 K. Application of voltage pulses from an STM tip causes a local, reversible transition from the 1T' phase to the 1T phase. Density functional theory calculations suggest that this single-layer structural phase transition is accompanied by a magnetic transition from an antiferromagnetic to a ferromagnetic configuration. In conclusion, these results open new possibilities for creating functional magnetic devices with TMDC monolayers via polymorph engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanoscale decoupling of electronic nematicity and structural anisotropy in FeSe thin films

In a material prone to a nematic instability, anisotropic strain in principle provides a preferred symmetry-breaking direction for the electronic nematic state to follow. This is consistent with experimental observations, where electronic nematicity and structural anisotropy typically appear hand-in-hand. In this work, we discover that electronic nematicity can be locally decoupled from the underlying structural anisotropy in strain-engineered iron-selenide (FeSe) thin films. We use heteroepitaxial molecular beam epitaxy to grow FeSe with a nanoscale network of modulations that give rise to spatially varying strain. We map local anisotropic strain by analyzing scanning tunneling microscopy topographs, and visualize electronic nematic domains from concomitant spectroscopic maps. While the domains form so that the energy of nemato-elastic coupling is minimized, we observe distinct regions where electronic nematic ordering fails to flip direction, even though the underlying structural anisotropy is locally reversed. The findings point towards a nanometer-scale stiffness of the nematic order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Topological surface superconductivity in FeSe 0.45 Te 0.55

The engineering of Majorana zero modes in topological superconductors, a paradigm for the realization of topological quantum computing and topology-based devices, has been hampered by the absence of materials with sufficiently large superconducting gaps. Recent experiments, however, have provided enthralling evidence for the existence of topological surface superconductivity in the iron-based superconductor FeSe 0.45 Te 0.55 possessing a full s> ± -wave gap of a few meV. Here, we propose a mechanism for the emergence of topological superconductivity on the surface of FeSe 0.45 Te 0.55 by demonstrating that the interplay between the s ± -wave symmetry of the superconducting gap, surface magnetism, and a Rashba spin–orbit interaction gives rise to robust topological superconducting phases. Moreover, the proposed mechanism explains a series of experimentally observed hallmarks of topological superconductivity, such as the emergence of Majorana zero modes in the center of vortex cores and at the end of line defects, as well as of chiral Majorana edge modes along domain walls. We also propose that the spatial distribution of supercurrents near a domain wall is a characteristic signature measurable via a scanning superconducting quantum interference device that can distinguish between chiral Majorana edge modes and trivial in-gap states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Anisotropic effect of a magnetic field on the neutron spin resonance in FeSe

We use inelastic neutron scattering to study the effect of a magnetic field on the neutron spin resonance (E r = 3.6 meV) of superconducting FeSe (T c = 9 K). While a field aligned along the in-plane direction broadens and suppresses the resonance, a c-axis aligned field does so much more efficiently, consistent with the anisotropic field-induced suppression of the superfluid density from the heat capacity measurements. These results suggest that the resonance in FeSe is associated with the superconducting electrons arising from orbital selective quasiparticle excitations between the hole and electron Fermi surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na 2 FeSe 2

The magnetic and electronic phase diagram of a model for the quasi-one-dimensional alkali-metal iron selenide compound Na 2 FeSe 2 is presented. The novelty of this material is that the valence of iron is Fe 2+ , contrary to most other iron-chain compounds with valence Fe 3+ . Using first-principles techniques, we developed a three-orbital tight-binding model that reproduces the ab initio band structure near the Fermi level. Including Hubbard and Hund couplings and studying the model via the density-matrix renormalization group and Lanczos methods, we constructed the ground-state phase diagram. A robust region where the block state ↑↑↓↓↑↑↓↓ is stabilized was unveiled. The analog state in iron ladders, employing 2×2 ferromagnetic blocks, is by now well established, but in chains a block magnetic order has not been observed yet in real materials. The phase diagram also contains a large region of canonical staggered spin order ↑↓↑↓↑↓↑ at very large Hubbard repulsion. At the block-to-staggered transition region, an exotic phase is stabilized with a mixture of both states: an inhomogeneous orbital-selective charge density wave with the exotic spin configuration ↑↑↓↑↓↓↑↓. Our predictions for Na 2 FeSe 2 may guide crystal growers and neutron-scattering experimentalists towards the realization of block states in one-dimensional iron selenide chain materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking

Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study illustrates that this is not always a safe practice unless one examines if the intrinsic bonding mechanism is capable of benefiting from the formation of a distribution of lower symmetry local environments that differ from the macroscopically averaged structure. This can happen either due to positional or to magnetic symmetry breaking. By removing the constraint of a small crystallographic cell, the energy minimization in the density functional theory finds atomic and spin symmetry breaking, not evident in conventional diffraction experiments but being found by local probes such as atomic pair distribution function analysis. Here in this paper we report that large atomic and electronic anomalies in bulk tetragonal FeSe emerge from the existence of distributions of local positional and magnetic moment motifs. The found symmetry-broken motifs obtained by minimization of the internal energy represent what chemical bonding in the tetragonal phase prefers as intrinsic energy lowering (stabilizing) static distortions. This explains observations of band renormalization, predicts orbital order and enhanced nematicity, and provides unprecedented close agreement with spectral function measured by photoemission and local atomic environment revealed by the pair distribution function. While the symmetry-restricted strong correlation approach has been argued previously to be the exclusive theory needed for describing the main peculiarities of FeSe, we show here that the symmetry-broken mean-field approach addresses numerous aspects of the problem, provides intuitive insight into the electronic structure, and opens the door for large-scale mean-field calculations for similar d -electron quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Interorbital nematicity and the origin of a single electron Fermi pocket in FeSe

The electronic structure of the enigmatic iron-based superconductor FeSe has puzzled researchers since spectroscopic probes failed to observe the expected electron pocket at the Y point in the 1-Fe Brillouin zone. It has been speculated that this pocket, essential for an understanding of the superconducting state, is either absent or incoherent. In this study, we perform a theoretical study of the preferred nematic order originating from nearest-neighbor Coulomb interactions in an electronic model relevant for FeSe. We find that at low temperatures the dominating nematic components are of interorbital d x z – d x y and d y z – d x y character, with spontaneously broken amplitudes for these two components. This interorbital nematic order naturally leads to distinct hybridization gaps at the X and Y points of the 1-Fe Brillouin zone, and may thereby produce highly anisotropic Fermi surfaces with only a single electron pocket at one of these momentum-space locations. The associated superconducting gap structure obtained with the generated low-energy electronic band structure from spin-fluctuation mediated pairing agrees well with that measured experimentally. Finally, from a comparison of the computed spin susceptibility to available neutron scattering data, we discuss the necessity of additional self-energy effects, and explore the role of orbital-dependent quasiparticle weights as a minimal means to include them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Prediction of orbital-selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce 2 O 2 FeSe 2 under hole and electron doping

The recent detailed study of quasi-one-dimensional iron-based ladders, with the 3d iron electronic density n=6, has unveiled surprises, such as orbital-selective phases. However, similar studies for n=6 iron chains are still rare. Here a three-orbital electronic Hubbard model was constructed to study the magnetic and electronic properties of the quasi-one-dimensional n=6 iron chain Ce 2 O 2 FeSe 2 , with focus on the effect of doping. Specifically, introducing the Hubbard U and Hund J H couplings and studying the model via the density matrix renormalization group, we report the ground-state phase diagram varying the electronic density away from n=6. For the realistic Hund coupling J H /U=1/4, several electronic phases were obtained, including a metal, orbital-selective Mott, and Mott insulating phases. Doping away from the parent phase, the competition of many tendencies leads to a variety of magnetic states, such as ferromagnetism, as well as several antiferromagnetic and magnetic “block” phases. In the hole-doping region, two different interesting orbital-selective Mott phases were found: OSMP1 (with one localized orbital and two itinerant orbitals) and OSMP2 (with two localized orbitals and one itinerant orbital). Moreover, charge disproportionation phenomena were found in special doping regions. We argue that our predictions can be tested by simple modifications in the original chemical formula of Ce 2 O 2 FeSe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Competing topological superconducting phases in FeSe 0.45 ⁢Te 0.55

We demonstrate that recent angle-resolved photoemission spectroscopy experiments provide strong evidence for the existence of two competing topological superconducting phases in FeSe 0.45⁢ Te 0.55 . The coupling of their underlying microscopic mechanisms—one based on a three-dimensional topological insulator, one based on two-dimensional superconductivity—stabilizes topological superconductivity over a wide range of parameters, and gives rise to two disjoint topological regions in the phase diagram of FeSe 0.45 ⁢Te 0.55 . Here, we show that the topological origin of these regions can be identified by considering the form of Majorana edge modes at domain walls.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2024

Temperature dependence and limiting mechanisms of the upper critical field of FeSe thin films

We use magnetoresistance measurements at high magnetic field (μ 0⁢ H ≤ 65 T) and low temperature (T ≥ 500 mK) to gain fresh insights into the behavior of the upper critical field H c⁢2 in superconducting ultrathin FeSe films of varying degrees of disorder, grown by molecular beam epitaxy on SrTiO 3 . Measurements of H c⁢2 across samples with a widely varying superconducting critical temperature (1.2 K ≤ T c ≤ 21 K) generically show similar qualitative temperature dependence. Here, we analyze the temperature dependence of H c⁢2 in the context of Werthamer-Helfand-Hohenberg (WHH) theory. The analysis yields parameters that indicate a strong Pauli paramagnetic pair-breaking mechanism which is also reflected by pseudoisotropic superconductivity in the limit of zero temperature. In the lower T c samples, we observe a spin-orbit scattering-driven enhancement of H c⁢2 above the strongly-coupled Pauli paramagnetic limit. We also observe clear deviations from WHH theory at low temperature, regardless of T c . We attribute this to the multiband superconductivity of FeSe and possibly to the emergence of a low-temperature, high-field superconducting phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Raman Response in the Nematic Phase of FeSe

Raman experiments on bulk FeSe revealed that the low-frequency part of the B 1g Raman response R B1 g (Ω), which probes nematic fluctuations, rapidly decreases below the nematic transition at T n ~ 85 K. Such behavior is expected when a gap opens up and at a first glance is inconsistent with the fact that FeSe remains a metal below Tn. We argue that the drop of R B1 g (Ω) can be ascribed to the fact that the nematic order drastically changes the orbital content of low-energy excitations near hole and electron pockets, making them nearly mono-orbital. In this situation, the B 1g Raman response gets reduced by the same vertex corrections that enforce charge conservation in the symmetric Raman channel. The reduction holds at low frequencies and gives rise to gaplike behavior of R B1 g (Ω). Here, we also show that the enhancement of the B 1g Raman response near T n is consistent with the sign change of the nematic order parameter between hole and electron pockets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce 2 O 2 FeSe 2

An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron oxychalcogenide Ce 2 O 2 FeSe 2 , but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund’s coupling, and crystal-field splittings. Overall, our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order in Ce 2 O 2 FeSe 2 . In addition, via many-body computational techniques applied to a multiorbital Hubbard model, the phase diagram confirms the proposed FM mechanism.

1-dimensional spin chains↗
DOE OSTI2023

Nanoscale inhomogeneity and the evolution of correlation strength in FeSe$$_{1-x}$$S$$_x$$

Abstract We report a comprehensive study of the nanoscale inhomogeneity and disorder on the thermoelectric properties of FeSe $$_{1-x}$$ 1 - x S $$_x$$ x ( $$0 \le x \le 1$$ 0 ≤ x ≤ 1 ) single crystals and the evolution of correlation strength with S substitution. A hump-like feature in temperature-dependent thermpower is enhanced for x = 0.12 and 0.14 in the nematic region with increasing in orbital-selective electronic correlations, which is strongly suppressed across the nematic critical point and for higher S content. Nanoscale Se/S atom disorder in the tetrahedral surroundings of Fe atoms is confirmed by scanning transmission electron microscopy measurements, providing an insight into the nanostructural details and the evolution of correlation strength in FeSe $$_{1-x}$$ 1 - x S $$_x$$ x .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗