skip to main content


Title: Electron-phonon coupling and spin fluctuations in the Ising superconductor NbSe2
Abstract

Ising superconductivity, observed in NbSe2and similar materials, has generated tremendous interest. Recently, attention was called to the possible role that spin fluctuations (SF) play in this phenomenon, in addition to the dominant electron–phonon coupling (EPC); the possibility of a predominantly triplet state was discussed and led to a conjecture of viable singlet–triplet Leggett oscillations. However, these hypotheses have not been put to a quantitative test. In this paper, we report first principle calculations of the EPC and also estimate coupling with SF, including full momentum dependence. We find that: (1) EPC is strongly anisotropic, largely coming from the$$K-{K}^{{\prime} }$$KKscattering, and therefore excludes triplet symmetry even as an excited state; (2) superconductivity is substantially weakened by SF, but anisotropy remains as above; and, (3) we do find the possibility of a Leggett mode, not in a singlet–triplet but in ans++s±channel.

 
more » « less
Award ID(s):
2035518 2103991
NSF-PAR ID:
10409278
Author(s) / Creator(s):
; ; ; ;
Publisher / Repository:
Nature Publishing Group
Date Published:
Journal Name:
npj Computational Materials
Volume:
9
Issue:
1
ISSN:
2057-3960
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract

    A wide range of dark matter candidates have been proposed and are actively being searched for in a large number of experiments, both at high (TeV) and low (sub meV) energies. One dark matter candidate, a deeply bounduuddsssexaquark,$$S$$S, with mass$$\sim 2$$2GeV (having the same quark content as the hypothesized H-dibaryon, but long lived) is particularly difficult to explore experimentally. In this paper, we propose a scheme in which such a state could be produced at rest through the formation of$$\bar{p}$$p¯$$^3$$3He antiprotonic atoms and their annihilation into$$S$$S+$$K^+K^+\pi ^-$$K+K+π-, identified both through the unique tag of a$$S=+2, Q=+1$$S=+2,Q=+1final state, as well as through full kinematic reconstruction of the final state recoiling against it.

     
    more » « less
  2. Abstract

    We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H$$_2$$2O and D$$_2$$2O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density$$\rho (T)$$ρ(T), isothermal compressibility$$\kappa _T(T)$$κT(T), and self-diffusion coefficientsD(T) of H$$_2$$2O and D$$_2$$2O are in excellent agreement with available experimental data; the isobaric heat capacity$$C_P(T)$$CP(T)obtained from PIMD and MD simulations agree qualitatively well with the experiments. Some of these thermodynamic properties exhibit anomalous maxima upon isobaric cooling, consistent with recent experiments and with the possibility that H$$_2$$2O and D$$_2$$2O exhibit a liquid-liquid critical point (LLCP) at low temperatures and positive pressures. The data from PIMD/MD for H$$_2$$2O and D$$_2$$2O can be fitted remarkably well using the Two-State-Equation-of-State (TSEOS). Using the TSEOS, we estimate that the LLCP for q-TIP4P/F H$$_2$$2O, from PIMD simulations, is located at$$P_c = 167 \pm 9$$Pc=167±9 MPa,$$T_c = 159 \pm 6$$Tc=159±6 K, and$$\rho _c = 1.02 \pm 0.01$$ρc=1.02±0.01 g/cm$$^3$$3. Isotope substitution effects are important; the LLCP location in q-TIP4P/F D$$_2$$2O is estimated to be$$P_c = 176 \pm 4$$Pc=176±4 MPa,$$T_c = 177 \pm 2$$Tc=177±2 K, and$$\rho _c = 1.13 \pm 0.01$$ρc=1.13±0.01 g/cm$$^3$$3. Interestingly, for the water model studied, differences in the LLCP location from PIMD and MD simulations suggest that nuclear quantum effects (i.e., atoms delocalization) play an important role in the thermodynamics of water around the LLCP (from the MD simulations of q-TIP4P/F water,$$P_c = 203 \pm 4$$Pc=203±4 MPa,$$T_c = 175 \pm 2$$Tc=175±2 K, and$$\rho _c = 1.03 \pm 0.01$$ρc=1.03±0.01 g/cm$$^3$$3). Overall, our results strongly support the LLPT scenario to explain water anomalous behavior, independently of the fundamental differences between classical MD and PIMD techniques. The reported values of$$T_c$$Tcfor D$$_2$$2O and, particularly, H$$_2$$2O suggest that improved water models are needed for the study of supercooled water.

     
    more » « less
  3. Abstract

    We continue the program of proving circuit lower bounds via circuit satisfiability algorithms. So far, this program has yielded several concrete results, proving that functions in$\mathsf {Quasi}\text {-}\mathsf {NP} = \mathsf {NTIME}[n^{(\log n)^{O(1)}}]$Quasi-NP=NTIME[n(logn)O(1)]and other complexity classes do not have small circuits (in the worst case and/or on average) from various circuit classes$\mathcal { C}$C, by showing that$\mathcal { C}$Cadmits non-trivial satisfiability and/or#SAT algorithms which beat exhaustive search by a minor amount. In this paper, we present a new strong lower bound consequence of having a non-trivial#SAT algorithm for a circuit class${\mathcal C}$C. Say that a symmetric Boolean functionf(x1,…,xn) issparseif it outputs 1 onO(1) values of${\sum }_{i} x_{i}$ixi. We show that for every sparsef, and for all “typical”$\mathcal { C}$C, faster#SAT algorithms for$\mathcal { C}$Ccircuits imply lower bounds against the circuit class$f \circ \mathcal { C}$fC, which may bestrongerthan$\mathcal { C}$Citself. In particular:

    #SAT algorithms fornk-size$\mathcal { C}$C-circuits running in 2n/nktime (for allk) implyNEXPdoes not have$(f \circ \mathcal { C})$(fC)-circuits of polynomial size.

    #SAT algorithms for$2^{n^{{\varepsilon }}}$2nε-size$\mathcal { C}$C-circuits running in$2^{n-n^{{\varepsilon }}}$2nnεtime (for someε> 0) implyQuasi-NPdoes not have$(f \circ \mathcal { C})$(fC)-circuits of polynomial size.

    Applying#SAT algorithms from the literature, one immediate corollary of our results is thatQuasi-NPdoes not haveEMAJACC0THRcircuits of polynomial size, whereEMAJis the “exact majority” function, improving previous lower bounds againstACC0[Williams JACM’14] andACC0THR[Williams STOC’14], [Murray-Williams STOC’18]. This is the first nontrivial lower bound against such a circuit class.

     
    more » « less
  4. Abstract

    The shape of 3d-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the$${d}_{{x}^{2}-{y}^{2}}$$dx2y2orbital dictates the two-dimensional nature of the unconventional superconductivity and a competing charge order. Achieving orbital-specific control of the electronic structure to allow coupling pathways across adjacent planes would enable direct assessment of the role of dimensionality in the intertwined orders. Using CuL3and PrM5resonant x-ray scattering and first-principles calculations, we report a highly correlated three-dimensional charge order in Pr-substituted YBa2Cu3O7, where the Prf-electrons create a direct orbital bridge between CuO2planes. With this we demonstrate that interplanar orbital engineering can be used to surgically control electronic phases in correlated oxides and other layered materials.

     
    more » « less
  5. Abstract

    We present a proof of concept for a spectrally selective thermal mid-IR source based on nanopatterned graphene (NPG) with a typical mobility of CVD-grown graphene (up to 3000$$\hbox {cm}^2\,\hbox {V}^{-1}\,\hbox {s}^{-1}$$cm2V-1s-1), ensuring scalability to large areas. For that, we solve the electrostatic problem of a conducting hyperboloid with an elliptical wormhole in the presence of anin-planeelectric field. The localized surface plasmons (LSPs) on the NPG sheet, partially hybridized with graphene phonons and surface phonons of the neighboring materials, allow for the control and tuning of the thermal emission spectrum in the wavelength regime from$$\lambda =3$$λ=3to 12$$\upmu$$μm by adjusting the size of and distance between the circular holes in a hexagonal or square lattice structure. Most importantly, the LSPs along with an optical cavity increase the emittance of graphene from about 2.3% for pristine graphene to 80% for NPG, thereby outperforming state-of-the-art pristine graphene light sources operating in the near-infrared by at least a factor of 100. According to our COMSOL calculations, a maximum emission power per area of$$11\times 10^3$$11×103W/$$\hbox {m}^2$$m2at$$T=2000$$T=2000K for a bias voltage of$$V=23$$V=23V is achieved by controlling the temperature of the hot electrons through the Joule heating. By generalizing Planck’s theory to any grey body and deriving the completely general nonlocal fluctuation-dissipation theorem with nonlocal response of surface plasmons in the random phase approximation, we show that the coherence length of the graphene plasmons and the thermally emitted photons can be as large as 13$$\upmu$$μm and 150$$\upmu$$μm, respectively, providing the opportunity to create phased arrays made of nanoantennas represented by the holes in NPG. The spatial phase variation of the coherence allows for beamsteering of the thermal emission in the range between$$12^\circ$$12and$$80^\circ$$80by tuning the Fermi energy between$$E_F=1.0$$EF=1.0eV and$$E_F=0.25$$EF=0.25eV through the gate voltage. Our analysis of the nonlocal hydrodynamic response leads to the conjecture that the diffusion length and viscosity in graphene are frequency-dependent. Using finite-difference time domain calculations, coupled mode theory, and RPA, we develop the model of a mid-IR light source based on NPG, which will pave the way to graphene-based optical mid-IR communication, mid-IR color displays, mid-IR spectroscopy, and virus detection.

     
    more » « less