arXiv subjects

P. J. Hirschfeld

Publications and source records attributed to P. J. Hirschfeld.

At least 55 records · Page 3Linked to original sources

arXiv2022

Theory of spin-excitation anisotropy in the nematic phase of FeSe obtained from RIXS measurements

Recent resonant inelastic x-ray scattering (RIXS) experiments have detected a significant high-energy spin-excitation anisotropy in the nematic phase of the enigmatic iron-based superconductor FeSe, whose origin remains controversial. We apply an itinerant model previously used to describe the spin-excitation anisotropy as measured by neutron scattering measurements, with magnetic fluctuations included within the RPA approximation. The calculated RIXS cross section exhibits overall agreement with the RIXS data, including the high energy spin-excitation anisotropy.

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arXiv2022

Leading superconducting instabilities in three-dimensional models for Sr2RuO4

The superconductor Sr2RuO4 has been the subject of enormous interest over more than two decades, but until now the form of its order parameter has not been determined. Since groundbreaking NMR experiments revealed that the pairs are of dominant spin-singlet character, attention has focused on time-reversal symmetry breaking linear combinations of $s$-, $d$- and $g$-wave one-dimensional (1D) irreducible representations. However, a state of the form $d_{xz}+id_{yz}$ has also been proposed. We present a systematic study of the stability of various superconducting candidate states, assuming that pairing is driven by the fluctuation exchange mechanism, including a realistic three-dimensional Fermi surface, full treatment of both local and non-local spin-orbit couplings, and a wide range of interaction parameters $U,J,U',J'$. The leading superconducting instabilities are found to exhibit nodal even-parity $A_{1g} (s')$ or $B_{1g} (d_{x^2-y^2})$ symmetries, similar to the findings in two-dimensional models without longer-range Coulomb interaction which tends to favor $d_{xy}$ over $d_{x^2-y^2}$. Within the so-called Hund's coupling mean-field pairing scenario, the $E_g (d_{xz}/d_{yz})$ solution can be stabilized for large $J$ and specific forms of the spin-orbit coupling, but for all cases studied here the eigenvalues of other superconducting solutions are significantly larger when the full fluctuation exchange vertex is included in the pairing kernel. Additionally, we compute the spin susceptibility in relevant superconducting candidate phases and compare to recent neutron scattering and NMR Knight shift measurements.

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arXiv2022

Spin triplet superconductivity driven by finite momentum spin fluctuations

A small number of superconductors are believed to exhibit intrinsic spin triplet pairing, and they are often discussed in terms of a simple, $^3$He-like picture where ferromagnetic spin fluctuations provide the "glue". However, in some cases in which reliable inelastic neutron scattering measurements are available, spin excitations are found to be peaked at finite momentum $\bf q$ rather than ${\bf q}=0$. Here we investigate some simple models that exhibit triplet pairing arising from antiferromagnetic spin fluctuations. We show that a strong peak at larger ${\bf q}$ in the magnetic susceptibility can drive such states and can give rise to pairing states with nodes in the $k_z$ plane even in the presence of a pure 2D Fermi surface. In these situations, dominant pair scattering processes occur between Fermi surface segments with like signs of the superconducting order parameter, yet they are consistent with an overall odd parity state. We examine the applicability of these scenarios to putative triplet superconductors UTe$_2$ by calculations based on three dimensional Fermi surfaces.

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arXiv2022

Ironing out the details of unconventional superconductivity

Superconductivity is a remarkably widespread phenomenon observed in most metals cooled down to very low temperatures. The ubiquity of such conventional superconductors, and the wide range of associated critical temperatures, is readily understood in terms of the celebrated Bardeen-Cooper-Schrieffer (BCS) theory. Occasionally, however, unconventional superconductors are found, such as the iron-based materials, which extend and defy this understanding in new and unexpected ways. In the case of the iron-based superconductors, this includes a new appreciation of the ways in which the presence of multiple atomic orbitals can manifest in unconventional superconductivity, giving rise to a rich landscape of gap structures that share the same dominant pairing mechanism. Besides superconductivity, these materials have also led to new insights into the unusual metallic state governed by the Hund's interaction, the control and mechanisms of electronic nematicity, the impact of magnetic fluctuations and quantum criticality, and the significance of topology in correlated states. Over the thirteen years since their discovery, they have proven to be an incredibly fruitful testing ground for the development of new experimental tools and theoretical approaches, both of which have extensively influenced the wider field of quantum materials.

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arXiv2021

Quasiparticle Interference of the van-Hove singularity in Sr$_2$RuO$_4$

The single-layered ruthenate Sr$_2$RuO$_4$ is one of the most enigmatic unconventional superconductors. While for many years it was thought to be the best candidate for a chiral $p$-wave superconducting ground state, desirable for topological quantum computations, recent experiments suggest a singlet state, ruling out the original $p$-wave scenario. The superconductivity as well as the properties of the multi-layered compounds of the ruthenate perovskites are strongly influenced by a van Hove singularity in proximity of the Fermi energy. Tiny structural distortions move the van Hove singularity across the Fermi energy with dramatic consequences for the physical properties. Here, we determine the electronic structure of the van Hove singularity in the surface layer of Sr$_2$RuO$_4$ by quasiparticle interference imaging. We trace its dispersion and demonstrate from a model calculation accounting for the full vacuum overlap of the wave functions that its detection is facilitated through the octahedral rotations in the surface layer.

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arXiv2021

Orbital-Selective High-Temperature Cooper Pairing Developed in the Two-Dimensional Limit

The orbital multiplicity in multiband superconductors yields orbital differentiation in normal-state properties, and can lead to orbital-selective spin-fluctuation Cooper pairing. This phenomenon has become increasingly pivotal in clarifying the pairing 'enigma' particularly for multiband high-temperature superconductors. In one-unit-cell (1-UC) FeSe/SrTiO3, the thinnest and highest-Tc member of iron-based superconductors, the standard electron-hole Fermi pocket nesting scenario is apparently not applicable since the Gamma-centered hole pockets are absent, so the actual pairing mechanism is the subject of intense debate. Here, by measuring high-resolution Bogoliubov quasiparticle interference, we report observations of highly anisotropic magnetic Cooper pairing in 1-UC FeSe. From a theoretical point of view, it is important to incorporate effects of electronic correlations within a spin-fluctuation pairing calculation, where the dxy orbital becomes coherence-suppressed. The resulting pairing gap is compatible with the experimental findings, which suggests that high-Tc Cooper pairing with orbital selectivity applies to 1-UC FeSe. Our findings imply the general existence of orbital selectivity in iron-based superconductors and the universal importance of electron correlations in high-Tc superconductors.

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arXiv2021

Microscopic mechanism for fluctuating pair density wave

In weakly coupled BCS superconductors, only electrons within a tiny energy window around the Fermi energy, $E_F$, form Cooper pairs. This may not be the case in strong coupling superconductors such as cuprates, FeSe, SrTiO$_3$ or cold atom condensates where the pairing scale, $E_B$, becomes comparable or even larger than $E_F$. In cuprates, for example, a plausible candidate for the pseudogap state at low doping is a fluctuating pair density wave, but no microscopic model has yet been found which supports such a state. In this work, we write an analytically solvable model to examine pairing phases in the strongly coupled regime and in the presence of anisotropic interactions. Already for moderate coupling we find an unusual finite temperature phase, below an instability temperature $T_i$, where local pair correlations have non-zero center-of-mass momentum but lack long-range order. At low temperature, this fluctuating pair density wave can condense either to a uniform $d$-wave superconductor or the widely postulated pair-density wave phase depending on the interaction strength. Our minimal model offers a unified microscopic framework to understand the emergence of both fluctuating and long range pair density waves in realistic systems.

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arXiv2021

Critical Currents in Conventional Josephson Junctions With Grain Boundaries

It has been hypothesized that the variation of the critical currents in Nb/Al-AlO$_x$/Nb junctions is due to, among other effects, the presence of grain boundaries in the system. Motivated by this, we examine the effect of grain boundaries on the critical current of a Josephson junction. We assume that the hopping amplitudes are dependent on the interatomic distance, and derive a physically realistic model of distance-dependent hopping amplitudes. We find that the presence of a grain boundary and associated disorder is responsible for a very large drop in the critical current relative to a clean system. We also find that when a tunnel barrier is present, grain boundaries cause substantial variations in the critical currents due to the disordered hoppings near the tunnel barrier. We discuss the applicability of these results to Josephson junctions presently intended for use in superconducting electronics applications.

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arXiv2021

Correlations Among STM Observables in Disordered Unconventional Superconductors

New developments in scanning tunneling spectroscopy now allow for the spatially resolved measurement of the Josephson critical current $I_c$ between a tip and a superconducting sample, a nearly direct measurement of the true superconducting order parameter. However, it is unclear how these $I_c$ measurements are correlated with previous estimates of the spectral gap taken from differential conductance measurements. In particular, recent such experiments on an iron-based superconductor found almost no correlation between $I_c$ and the spectral gap obtained from differential conductance $g=dI/dV$ spectra, reporting instead a more significant correlation between $I_c$ and the the coherence-peak height. Here we point out that the correlation--or the lack thereof--between these various quantities can be naturally explained by the effect of disorder on unconventional superconductivity. Using large scale numerical simulations of a BCS $d$-wave pair Hamiltonian with many-impurity potentials, we observe that "substitutional" disorder models with weak pointlike impurities lead to a situation in which the true superconducting order parameter and $I_c$ are both uncorrelated with the spectral gap from $dI/dV$ measurements and highly correlated with the coherence-peak heights. The underlying mechanism appears to be the disorder-induced transfer of spectral weight away from the coherence peaks. On the other hand, smooth impurity potentials with a length scale larger than the lattice constant lead to a large positive correlation between the true superconducting order parameter and the spectral gap, in addition to a large correlation between the order parameter and the coherence-peak height. We discuss the applicability of our results to recent Josephson scanning tunneling spectroscopy experiments on iron-based and cuprate high-temperature superconductors.

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arXiv2021

Supercurrents and spontaneous time-reversal symmetry breaking by nonmagnetic disorder in unconventional superconductors

Recently, a theoretical study [Li {\it et al.},~npj Quantum Materials 6, 36 (2021)] investigated a model of a disordered $d$-wave superconductor, and reported local time-reversal symmetry breaking current loops for sufficiently high disorder levels. Since the pure $d$-wave superconducting state does not break time-reversal symmetry, it is surprising that such persistent currents arise purely from nonmagnetic disorder. Here we perform a detailed theoretical investigation of such disorder-induced orbital currents, and show that the occurrence of the currents can be traced to local extended $s$-wave pairing. We discuss the energetics leading to regions of $s\pm id$ order, which support spontaneous local currents in the presence of inhomogeneous density modulations.

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arXiv2021

Magnetic anisotropy from linear defect structures in correlated electron systems

Correlated electron systems, particularly iron-based superconductors, are extremely sensitive to strain, which inevitably occurs in the crystal growth process. Built-in strain of this type has been proposed as a possible explanation for experiments where nematic order has been observed at high temperatures corresponding to the nominally tetragonal phase of iron-based superconductors. Strain is assumed to produce linear defect structures, e.g. dislocations, which are quite similar to O vacancy chainlets in the underdoped cuprate superconductor YBCO. Here we investigate a simple microscopic model of dislocations in the presence of electronic correlations, which create defect states that can drive magnetic anisotropy of this kind, if spin orbit interaction is present. We estimate the contribution of these dislocations to magnetic anisotropy as detected by current torque magnetometry experiments in both cuprates and Fe-based systems.

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arXiv2021

Machine learning of superconducting critical temperature from Eliashberg theory

The Eliashberg theory of superconductivity accounts for the fundamental physics of conventional electron-phonon superconductors, including the retardation of the interaction and the effect of the Coulomb pseudopotential, to predict the critical temperature $T_c$ and other properties. McMillan, Allen, and Dynes derived approximate closed-form expressions for the critical temperature predicted by this theory, which depends essentially on the electron-phonon spectral function $α^2F(ω)$, using $α^2F$ for low-$T_c$ superconductors. Here we show that modern machine learning techniques can substantially improve these formulae, accounting for more general shapes of the $α^2F$ function. Using symbolic regression and the sure independence screening and sparsifying operator (SISSO) framework, together with a database of artificially generated $α^2F$ functions, ranging from multimodal Einstein-like models to calculated spectra of polyhydrides, as well as numerical solutions of the Eliashberg equations, we derive a formula for $T_c$ that performs as well as Allen-Dynes for low-$T_c$ superconductors, and substantially better for higher-$T_c$ ones. The expression identified through our data-driven approach corrects the systematic underestimation of $T_c$ while reproducing the physical constraints originally outlined by Allen and Dynes. This equation should replace the Allen-Dynes formula for the prediction of higher-temperature superconductors and for the estimation of $λ$ from experimental data.

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arXiv2021

A15 Nb$_3$Si -- A "high" Tc superconductor synthesized at a pressure of one megabar and metastable at ambient conditions

A15 Nb$_3$Si is, until now, the only high temperature superconductor produced at high pressure (~110 GPa) that has been successfully brought back to room pressure conditions in a metastable condition. Based on the current great interest in trying to create metastable-at-room-pressure high temperature superconductors produced at high pressure, we have restudied explosively compressed A15 Nb$_3$Si and its production from tetragonal Nb$_3$Si. First, diamond anvil cell pressure measurements up to 88 GPa were performed on explosively compressed A15 Nb$_3$Si material to trace Tc as a function of pressure. Tc is suppressed to ~ 5.2 K at 88 GPa. Then, using these Tc (P) data for A15 Nb$_3$Si, pressures up to 92 GPa were applied at room temperature (which increased to 120 GPa at 5 K) on tetragonal Nb$_3$Si. Measurements of the resistivity gave no indication of any A15 structure production, i.e., no indications of the superconductivity characteristic of A15 Nb$_3$Si. This is in contrast to the explosive compression (up to P~110 GPa) of tetragonal Nb$_3$Si, which produced 50-70% A15 material, Tc = 18 K at ambient pressure, in a 1981 Los Alamos National Laboratory experiment. Our theoretical calculations show that A15 Nb$_3$Si has an enthalpy vs the tetragonal structure that is 0.07 eV/atom smaller at 100 GPa, implying that the accompanying high temperature (1000 deg C) caused by explosive compression is necessary to successfully drive the reaction kinetics of the tetragonal -> A15 Nb$_3$Si structural transformation. Annealing experiments on the A15 explosively compressed material reaching time scales of 39 years are consistent with this viewpoint.

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arXiv2021

Towards high-throughput superconductor discovery via machine learning

Even though superconductivity has been studied intensively for more than a century, the vast majority of superconductivity research today is carried out in nearly the same manner as decades ago. That is, each study tends to focus on only a single material or small subset of materials, and discoveries are made more or less serendipitously. Recent increases in computing power, novel machine learning algorithms, and improved experimental capabilities offer new opportunities to revolutionize superconductor discovery. These will enable the rapid prediction of structures and properties of novel materials in an automated, high-throughput fashion and the efficient experimental testing of these predictions. Here, we review efforts to use machine learning to attain this goal.

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arXiv2021

High pressure study of low-Z superconductor Be$_{22}$Re

With $T_c \sim 9.6~\mathrm{K}$, Be$_{22}$Re exhibits one of the highest critical temperatures among Be-rich compounds. We have carried out a series of high-pressure electrical resistivity measurements on this compound to 30 GPa. The data show that the critical temperature $T_c$ is suppressed gradually at a rate of $dT_c/dP = -0.05~\mathrm{K/GPa}$. Using density functional theory (DFT) calculations of the electronic and phonon density of states (DOS) and the measured critical temperature, we estimate that the rapid increase in lattice stiffening in Be$_{22}$Re overwhelms a moderate increase in the electron-ion interaction with pressure, resulting in the decrease in $T_c$. High pressure x-ray diffraction measurements show that the ambient pressure crystal structure of Be$_{22}$Re persists to at least 154 GPa. We discuss the relationship between low-Z Be-rich superconductors and the high-$T_c$ superhydrides.

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arXiv2021

Superconducting state of Sr$_2$RuO$_4$ in the presence of longer-range Coulomb interactions

The symmetry of the superconducting condensate in Sr$_2$RuO$_4$ remains controversial after nuclear magnetic resonance (NMR) experiments recently overturned the dominant chiral $p$-wave paradigm. Several theoretical proposals have been put forward to account for existing experiments, including a $d+ig$-wave admixture, conjectured to be stabilized by longer-range Coulomb interactions. We perform a material-specific microscopic theoretical study of pairing by spin- and charge-fluctuations in Sr$_2$RuO$_4$, including the effects of spin-orbit coupling, and both local and longer-range Coulomb repulsion. The latter has important consequences for Sr$_2$RuO$_4$ due to the near-degeneracy of symmetry-distinct pairing states in this material. We find that both the $g$- and $d_{x^2-y^2}$-wave channels remain noncompetitive compared to leading nodal $s'$, $d_{xy}$, and helical ($p$) solutions. This suggests nodal time-reversal symmetry broken $s'+id_{xy}$ or $s'+ip$ phases, promoted by longer-range Coulomb repulsion, as the most favorable candidates for Sr$_2$RuO$_4$. We analyse the properties of these states, and show that the $s'+id_{xy}$ solution agrees with the bulk of available experimental data, including recent discoveries from NMR, muon spin relaxation ($μ$SR), and ultrasound measurements.

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arXiv2021

Multi-Atom Quasiparticle Scattering Interference for Superconductor Energy-Gap Symmetry Determination

Complete theoretical understanding of the most complex superconductors requires a detailed knowledge of the symmetry of the superconducting energy-gap $Δ_\mathbf{k}^α$, for all momenta $\mathbf{k}$ on the Fermi surface of every band $α$. While there are a variety of techniques for determining $|Δ_\mathbf{k}^α|$, no general method existed to measure the signed values of $Δ_\mathbf{k}^α$. Recently, however, a new technique based on phase-resolved visualization of superconducting quasiparticle interference (QPI) patterns centered on a single non-magnetic impurity atom, was introduced. In principle, energy-resolved and phase-resolved Fourier analysis of these images identifies wavevectors connecting all k-space regions where $Δ_\mathbf{k}^α$ has the same or opposite sign. But use of a single isolated impurity atom, from whose precise location the spatial phase of the scattering interference pattern must be measured is technically difficult. Here we introduce a generalization of this approach for use with multiple impurity atoms, and demonstrate its validity by comparing the $Δ_\mathbf{k}^α$ it generates to the $Δ_\mathbf{k}^α$ determined from single-atom scattering in FeSe where $s_{\pm}$ energy-gap symmetry is established. Finally, to exemplify utility, we use the multi-atom technique on LiFeAs and find scattering interference between the hole-like and electron-like pockets as predicted for $Δ_\mathbf{k}^α$ of opposite sign.

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arXiv2020

Nematicity and superconductivity: Competition versus cooperation

Electronic nematic behavior has been identified and studied in iron-based superconductors for some time, particularly in the well-known BaFe$_2$As$_2$ system, where it is well-known to compete with superconductivity. On the other hand, it has been shown recently that FeSe displays a negligible effect of nematicity on superconductivity near the superconducting transition, and actual cooperation between the two orders when the system is doped with S. Recently it has also been proposed that LiFeAs undergoes a nematic transition in the superconducting state itself. Generally, we expect superconductivity to be anisotropic when it coexists with nematic order, but it is not clear under what circumstances the two orders compete or cooperate, nor how the anisotropy of the superconducting state correlates with that in the nematic state. To address this, we study a simple mean field model of a $d$-wave Pomeranchuk instability together with a mixed $s,d$ pairing interaction, and identify when nematicity is enhanced or suppressed by superconductivity. We show that the competition or cooperation depends significantly on the distortion of the Fermi surface due to nematicity relative to the anisotropy of the superconducting gap function. Further, we discuss the implications of our results for FeSe and LiFeAs.

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