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At least 415 records · Page 23
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DOE OSTI2020

Robustness of topological insulating phase against vacancy, vacancy cluster, and grain boundary bulk defects

One distinguished property of the topological insulator (TI) is its robust quantized edge conductance against edge defect. However, this robustness, underlined by the topological principle of bulk-boundary correspondence, is conditioned by assuming a perfect bulk. Here, we investigate the robustness of the TI phase against bulk defects, including vacancy (VA), vacancy cluster (VC), and grain boundary (GB), instead of edge defect. In this work, based on a tight-binding model analysis, we show that a two-dimensional (2D) TI phase, as characterized by a nonzero spin Bott index, will vanish beyond a critical VA concentration ($n^\text{c}_\text{v}$). Generally, $n^\text{c}_\text{v}$ decreases monotonically with the decreasing topological gap induced by spin-orbit coupling. Interestingly, the $n^\text{c}_\text{v}$ to destroy the topological order, namely, the robustness of the TI phase, is shown to be increased by the presence of VCs but decreased by GBs. As a specific example of a large-gap 2D TI, we further show that the surface-supported monolayer Bi can sustain a nontrivial topology up to $n^\text{c}_\text{v}$ ~ 17%, based on a density-functional theory–Wannier-function calculation. Our findings should provide useful guidance for future experimental studies of effects of defects on TIs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Classification of critical points in energy bands based on topology, scaling, and symmetry

A critical point of the energy dispersion is the momentum where electron velocity vanishes. At the corresponding energy, the density of states (DOS) exhibits nonanalyticity such as divergence. Critical points can be first classified as ordinary and high-order ones, and the ordinary critical points have been studied thoroughly by Léon van Hove, whose DOS is particle-hole symmetric and logarithmically divergent. In this work, we describe and classify high-order critical points based on topology, scaling, and symmetry. Specifically, we show that high-order critical points can have power-law-divergent DOS with particle-hole asymmetry, and can be realized at generic or symmetric momenta by tuning a few parameters such as twist angle, strain, pressure, and/or external fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Interplay of large two-magnon ferromagnetic resonance linewidths and low Gilbert damping in Heusler thin films

We report on broadband ferromagnetic resonance linewidth measurements performed on epitaxial Heusler thin films. In this work, a large and anisotropic two-magnon scattering linewidth broadening is observed for measurements with the magnetization lying in the film plane, while linewidth measurements with the magnetization saturated perpendicular to the sample plane reveal low Gilbert damping constants of (1.5 ± 0.1) × 10 –3 , (1.8 ± 0.2) × 10 –3 , and < 8 × 10 –4 for Co 2 MnSi/MgO, Co 2 MnAl/MgO, and Co 2 FeAl/MgO, respectively. The in-plane measurements are fit to a model combining Gilbert and two-magnon scattering contributions to the linewidth, revealing a characteristic disorder length scale of 10–100 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Route to high-$T_c$ superconductivity via CH 4 -intercalated H 3 S hydride perovskites

While exploring potential superconductors in the C-S-H ternary system using first-principles crystal structure prediction methods, we uncovered a class of hydride perovskites based on the intercalation of methane into an H 3 S framework. These intriguing H 3 S–CH 4 structures emerge as metastable at ~100 GPa. Further, electron-phonon coupling calculations indicate that phases with CSH 7 stoichiometry are potential superconductors with $T_c$ values ranging from 100 K to 190 K at megabar pressures. The results are expected to guide the experimental search for new high-$T_c$ superconductors, including those stable at lower pressures than previously documented superconducting hydrides such as H 3 S and LaH 10 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Pressure tuning of the charge density wave and superconductivity in 2 H -TaS 2

Both the vibrational and electrical transport properties of 2 H -TaS 2 have been investigated at high pressures and low temperatures. In this work, the collapse of the charge-density-wave order at pressures above 7.3 GPa has been verified by Raman scattering, resistivity, and Hall coefficient measurements. For pressures above the critical pressure of 7.3 GPa, the superconducting transition temperature continues to increase and reaches its maximum value at 11.5 GPa, suggesting that it is not a simple competition between the charge-density-wave order and superconductivity. Through the standard resistivity fit in the normal state, the decline of the superconducting transition temperature with increasing pressure up to 47.0 GPa is due to the decrease of interaction strength and the increase of the impurity scattering. These results are very important in understanding the superconducting mechanism of transition-metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Debye mechanism of giant microwave absorption in superconductors

Here, we discuss a novel mechanism of microwave absorption in superconductors, which is similar to the Debye absorption mechanism in molecular gases. The contribution of this mechanism to the ac conductivity is proportional to the inelastic quasiparticle relaxation time $τ_{\text{in}}$ rather than the elastic one $τ_{\text{el}}$ and therefore it can be much larger than the conventional one. The Debye contribution to the linear conductivity arises only in the presence of a dc supercurrent in the system and its magnitude depends strongly on the orientation of the microwave field relative to the supercurrent. The Debye contribution to the nonlinear conductivity exists even in the absence of dc supercurrent, and it is proportional to $τ_{\text{in}}$. Therefore the nonlinear threshold is anomalously low. Microwave absorption measurements may provide direct information about $τ_{\text{in}}$ in superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Lifetime renormalization of weakly anharmonic superconducting qubits. I. Role of number nonconserving terms

The dynamics of a weakly anharmonic superconducting qubit in a complex electromagnetic environment is generally well described by an effective multimode Kerr Hamiltonian at sufficiently weak excitation. This Hamiltonian can be embedded in a master equation with losses determined by the details of the electromagnetic environment. Recent experiments indicate, however, that when a superconducting circuit is driven with microwave signals populating the system with sufficiently high excitations, the observed relaxation rates appear to be substantially different from expectations based on the electromagnetic environment of the qubit alone. This issue is a limiting factor in the optimization of superconducting qubit readout schemes. We claim here that an effective master equation with drive-power-dependent parameters is an efficient approach to model such quantum dynamics. In this sequence of papers, we derive effective master equations, whose parameters exhibit nonlinear dependence on the excitation level of the circuit as well as the electromagnetic environment of the qubit. Further, we show that the number nonconserving terms in the qubit nonlinearity generally lead to a renormalization of dissipative parameters of the effective master equation, while the number conserving terms give rise to a renormalization of the system frequencies. Here, in Paper I, we consider the excitation-relaxation dynamics of a transmon qubit that is prepared in a certain initial state, but is not driven otherwise. A unitary transformation technique is introduced to study the renormalization of (i) qubit relaxation due to coupling to a generic bath and (ii) Purcell decay. Analytic expressions are provided for the dependence of the nonlinear dissipative terms on the details of the electromagnetic environment of the qubit. The perturbation technique based on unitary transformations developed here is generalized to the continuously driven case in Paper II.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Lifetime renormalization of driven weakly anharmonic superconducting qubits. II. The readout problem

Recent experiments in superconducting qubit systems have shown an unexpectedly strong dependence of the qubit relaxation rate on the readout drive power. This phenomenon limits the maximum measurement strength and thus the achievable readout speed and fidelity. We address this problem here and provide a plausible mechanism for drive-power dependence of relaxation rates. To this end we introduce a two-parameter perturbative expansion in qubit anharmonicity and the drive amplitude through a unitary transformation technique introduced in Part I. This approach naturally reveals number-nonconserving terms in the Josephson potential as a fundamental mechanism through which applied microwave drives can activate additional relaxation mechanisms. Here, we present our results in terms of an effective master equation with renormalized state- and drive-dependent transition frequency and relaxation rates. Comparison of numerical results from this effective master equation to those obtained from a Lindblad master equation which only includes number-conserving terms (i.e., Kerr interactions) shows that number-nonconserving terms can lead to significant drive-power dependence of the relaxation rates. The systematic expansion technique introduced here is of general applicability to obtaining effective master equations for driven-dissipative quantum systems that contain weakly nonlinear degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Enhancement and reentrance of spin triplet superconductivity in UTe 2 under pressure

Spin triplet superconductivity in the Kondo lattice UTe 2 appears to be associated with spin fluctuations originating from incipient ferromagnetic order. Here we show clear evidence of twofold enhancement of superconductivity under pressure, which discontinuously transitions to magnetic order, likely of ferromagnetic nature, at higher pressures. The application of a magnetic field tunes the system back across a first-order phase boundary. Straddling this phase boundary, we find another example of reentrant superconductivity in UTe 2 . As the superconductivity and magnetism exist on two opposite sides of the first-order phase boundary, our results in this work indicate other microscopic mechanisms may be playing a role in stabilizing spin triplet superconductivity in addition to spin fluctuations associated with magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Optical high-order harmonic generation as a structural characterization tool

Structural characterization is essential to material engineering, but few tools can detect structural properties in the time domain. High harmonic generation (HHG) emerges as a new frontier that touches the heart of condensed-matter physics from the symmetry to quantum geometrical nature of electrons, but its capability in structural characterization has not been materialized. Here, we establish a crucial connection between the symmetry of a material and the helicity of light. We employ monolayer MoS 2 as an example. In this work, we show that a linearly polarized laser pulse used in experiments is not ideal for structural characterization because it only generates in-plane anisotropy. It is the circularly polarized laser field that is capable of producing four distinctive HHG signals from the four phases of MoS 2 . This finally links the laser helicity to the crystal structure. The results are generic and are not affected by the Berry curvature, the interband or intraband contribution. Our study unleashes the power of HHG as a structural characterization tool for technologically important materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr 2 IrO 4

Here, we show how an accurate first-principles treatment of the canted-anti-ferromagnetic ground state of Sr 2 IrO 4 , a prototypical 5d correlated spin-orbit coupled material, can be obtained without invoking any free parameters, such as the Hubbard $\textit{U}$ or tuning the spin-orbit coupling strength. Our theoretically predicted iridium magnetic moment of 0.250$μ_B$, canted by 12.6° off the $\textit{a}$ axis, is in accord with experimental results. By resolving the magnetic moments into their spin and orbital components, we show that our theoretically obtained variation of the magnetic scattering amplitude $\langle M_m \rangle$ as a function of the polarization angle is consistent with recent nonresonant magnetic x-ray scattering measurements. The computed value of the band gap (55 meV) is also in line with the corresponding experimental values. A comparison of the band structure to that of the cuprates suggests the presence of incommensurate charge-density wave phases in Sr 2 IrO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Magnetic phase transitions in quantum spin-orbital liquids

Here, we investigate the spin and orbital correlations of a superexchange model with spin $\textit{S}$ = 1 and orbital $\textit{L}$ = 1 relevant for $5d^4$ transition-metal Mott insulators, using exact diagonalization and density matrix renormalization group (DMRG). For spin-orbit coupling λ = 0, the orbitals are in an entangled state that is decoupled from the spins. We find two phases with increasing λ: (I) the $\textit{S}$2 phase with two peaks in the structure factor for λ ≤ λ$_{c1}$ ≈ 0.34$\textit{J}$ where $\textit{J}$ is the ferromagnetic exchange; and, (II) the $\textit{S}$1 phase for λ$_{c1}$ < λ ≤ λ$_{c2}$ ≈ 1.2$\textit{J}$ with emergent antiferromagnetic correlations. Both $\textit{S}$1 and $\textit{S}$2 phases are shown to exhibit power-law correlations, indicative of a gapless spectrum. Upon increasing λ > λ$_{c2}$ leads to a product state of local spin-orbital singlets that exhibit exponential decay of correlations, indicative of a gapped phase. We obtain insights into the phases from the well-known Uimin-Lai-Sutherland model in an external field that provides an approximate description of our model within mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Global anomaly matching in the higher-dimensional $\mathbb{CP}^{N–1}$ model

Here, we investigate 't Hooft anomalies in the $\mathbb{CP}^{N–1}$ model in space-time dimensions higher than two and identify two types of anomalies: one is a mixed anomaly between the PSU ( N ) flavor-rotation and magnetic symmetries and the other is between the reflection and magnetic symmetries. The latter indicates that even in the absence of the flavor symmetry, the model cannot have a unique gapped ground state as long as the reflection and magnetic symmetries are respected. We also clarified the condition for the 't Hooft anomalies to survive under monopole deformations, which explicitly break the magnetic symmetry down to its discrete subgroup. Besides, we explicitly show how the identified 't Hooft anomalies match in the low-energy effective description of symmetry broken phases—the Néel, U(1) spin liquid, and the valence bond solid phases. An application to the finite-temperature phase diagram of the four-dimensional $\mathbb{CP}^{N–1}$ model is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Polymorphous nature of cubic halide perovskites

Many common crystal structures can be described by a single (or very few) repeated structural motif (“monomorphous structures”) such as octahedron in cubic halide perovskites. Interestingly, recent accumulated evidence suggests that electronic structure calculations based on such macroscopically averaged monomorphous cubic ($\textit{Pm} – 3m$) halide perovskites obtained from x-ray diffraction, show intriguing deviations from experiment. These include systematically too small band gaps, dielectric constants dominated by the electronic, negative mixing enthalpy of alloys, and significant deviations from the measured pair distribution function. We show here that a minimization of the systems $\textit{T}$ = 0 internal energy via density functional theory reveals a distribution of different low-symmetry local motifs, including tilting, rotations, and B-atom displacements (“polymorphous networks”). This is found only if one allows for larger-than-minimal cell size that does not geometrically exclude low symmetry motifs. As the (super) cell size increases, the energy is lowered relative to the monomorphous cell, and stabilizes after ~32 formula units (≥160 atoms) are included. Being a result of nonthermal energy minimization in the internal energy without entropy, this correlated set of displacements must represent the intrinsic geometry preferred by the underlying chemical bonding (lone pair bonding), and as such has a different origin than the normal, dynamic thermal disorder modeled by molecular dynamics. Indeed, the polymorphous network, not the monomorphous ansatz, is the kernel structure from which high temperature thermal agitation develops. The emerging physical picture is that the polymorphous network has an average structure with high symmetry, yet the local structural motifs have low symmetries. In this work we find that, compared with monomorphous counterparts, the polymorphous networks have significantly lower predicted total energies, larger band gaps, and ionic dominated dielectric constants, and agree much more closely with the observed pair distribution functions. An analogous polymorphous situation is found in the paraelectric phase of a few cubic oxide perovskites where local polarization takes the role of local displacements in halide perovskites, and in the paramagnetic phases of a few 3 d oxides where the local spin configuration takes that role.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Landau quantization of multilayer graphene on a Haldane sphere

Here, we consider the problem of multilayer graphene on a Haldane sphere and determine the Landau level spectrum for this family of systems. This serves as a generalization of the Landau quantization problem of ordinary nonrelativistic Haldane sphere and spherical graphene, or Dirac-like particles on a sphere. The Hamiltonian is diagonalized in a concise algebraic fashion exploiting two mutually commuting SU(2) algebras of the problem. Additionally, using exact wave functions we demonstrate computation of Haldane pseudopotentials in the second Landau level. These exact solutions add to the current toolkits of the numerical studies on fractional quantum Hall effects in systems of graphite multilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dynamical resilience to disorder: The dilute Hubbard model on the Lieb lattice

In itinerant systems, electron-electron interactions may lead to the formation of local magnetic moments and their effective exchange coupling, which in turn gives rise to long-range magnetic order. Therefore, when moment formation is weakened, such as in the single-band Hubbard model on a square lattice with the on-site repulsion being randomly switched off on a fraction $\textit{x}$ of sites, magnetic order is suppressed beyond some critical $x_c$, which was found to lie below the classical percolation threshold $x^{\text{(perc,sq)}}_c$. Here we study dilute magnetism in flat band systems, namely, in the Hubbard model on a “Lieb” lattice. Interestingly, we show that magnetic order persists to x almost twice as large as the classical percolation threshold for the lattice, thus emphasizing the central role of electron itinerancy to the magnetic response. Further, the analysis of the orbital-resolved order parameters reveals that the contribution of the fourfold coordinated $\textit{“d”}$ sites to magnetism is dramatically affected by dilution, while the localized $\textit{“p”}$ states of the flat band provide the dominant contribution to long-range correlations. We also examine the transport properties, which suggest the existence of an insulator-to-metal transition in the same range of the critical magnetic dilution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Direct observation of the momentum distribution and renormalization factor in lithium

We have measured the momentum distribution and renormalization factor $Z_{k_F}$ in liquid and solid lithium by high-resolution Compton scattering. High-resolution data over a wide momentum range exhibit a clear feature of the renormalization and a sharp drop of momentum densities at the Fermi momentum $k_F$. In this work, these results are compared with those computed by quantum Monte Carlo simulation performed both on a disordered crystal and a liquid exhibiting very good agreement. Asymptotic behavior of the experimental and theoretical momentum distributions are examined to estimate $Z_{k_F}$. The experimentally obtained $Z_{k_F} = 0.43^{+0.11}_{–0.01}$ for liquid Li and $0.54^{+0.11}_{–0.02}$ for solid Li are in good agreement with theoretical results of 0.54 ± 0.01 and 0.64 ± 0.01, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗