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At least 1,567 records · Page 87
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DOE OSTI2019

Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides

The interplay between topology and crystalline symmetries in materials can lead to a variety of topological crystalline insulator (TCI) states. Despite significant effort towards their experimental realization, so far only Pb 1–x Sn x Te has been confirmed as a mirror-symmetry-protected TCI. In this work, based on first-principles calculations combined with a symmetry analysis, we identify a rotational-symmetry-protected TCI state in the transition metal dipnictide RX 2 family, where R = Ta or Nb and X = P, As, or Sb. Taking TaAs 2 as an exemplar system, we show that its low-energy band structure consists of two types of bulk nodal lines in the absence of spin-orbit coupling (SOC) effects. Turning on the SOC opens a continuous band gap in the energy spectrum and drives the system into a C 2 T -symmetry-protected TCI state. On the (010) surface, we show the presence of rotationalsymmetry- protected nontrivial Dirac cone states within a local bulk energy gap of ~300 meV. Interestingly, the Dirac cones have tilted energy dispersion, realizing a type-II Dirac fermion state in a topological crystalline insulator. Our results thus indicate that the TaAs 2 materials family provides an ideal setting for exploring the unique physics associated with type-II Dirac fermions in rotational-symmetry-protected TCIs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Finite-size effects in the dynamic conductivity and Faraday effect of quantum anomalous Hall insulators

Here, we theoretically study the finite-size effects in the dynamical response of a quantum anomalous Hall insulator in the disk geometry. Semianalytic and numerical results are obtained for the wave functions and energies of the disk within a continuum Dirac Hamiltonian description subject to a topological infinite mass boundary condition. Using the Kubo formula, we obtain the frequency-dependent longitudinal and Hall conductivities and find that optical transitions between edge states contribute dominantly to the real part of the dynamic Hall conductivity for frequency values both within and beyond the bulk band gap. We also find that the topological infinite mass boundary condition changes the low-frequency Hall conductivity to e 2 / h in a finite-size system from the well-known value e 2 / 2 h in an extended system. The magneto-optical Faraday rotation is then studied as a function of frequency for the setup of a quantum anomalous Hall insulator mounted on a dielectric substrate, showing both finite-size effects of the disk and Fabry-Pérot resonances due to the substrate. Our work shows the vital role played by the boundary condition in the topological properties of finite-size systems through its effects on the electronic wave functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Pressure-driven valence increase and metallization in the Kondo insulator Ce 3 Bi 4 Pt 3

We report the results of high-pressure x-ray diffraction, x-ray absorption, and electrical transport measurements of the Kondo insulator (KI) Ce 3 Bi 4 Pt 3 up to 42 GPa, the highest pressure reached in the study of any Ce-based KI. Here, we observe a smooth decrease in volume and movement toward intermediate Ce valence with pressure, both of which point to increased electron correlations. Despite this, temperature-dependent resistance data show the suppression of the interaction-driven ambient pressure insulating ground state. We also discuss potential ramifications of these results for the predicted topological KI state.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnonic analog of the Edelstein effect in antiferromagnetic insulators

Here we investigate the nonequilibrium spin polarization due to a temperature gradient in antiferromagnetic insulators, which is the magnonic analog of the inverse spin-galvanic effect of electrons. We derive a linear-response theory of a temperature-gradient-induced spin polarization for collinear and noncollinear antiferromagnets, which comprises both extrinsic and intrinsic contributions. We apply our theory to several noncentrosymmetric antiferromagnetic insulators, i.e., to a one-dimensional antiferromagnetic spin chain, a single layer of kagome noncollinear antiferromagnet, e.g., KFe 3 ( OH ) 6 ( SO 4 ) 2 , and a noncollinear breathing pyrochlore antiferromagnet, e.g., LiGaCr 4 O 8 . The shapes of our numerically evaluated response tensors agree with those implied by the magnetic symmetry. Furthermore, assuming a realistic temperature gradient of 10 K/mm , we find two-dimensional spin densities of up to ~ 10 6 ℏ / cm 2 and three-dimensional bulk spin densities of up to ~ 10 14 ℏ / cm 3 , encouraging an experimental detection

36 MATERIALS SCIENCE↗
DOE OSTI2020

Axion insulator state in ferromagnetically ordered CrI 3 /Bi 2 Se 3 /MnBi 2 Se 4 heterostructures

Ferromagnetic (FM) axion insulators may greatly simplify experimental explorations of the topological magnetoelectric effect, as the FM ordering can be stable in a broad range of magnetic field. Through density functional theory calculations and four-band model studies, we find that two-dimensional van der Waals FM CrI 3 and MnBi 2 Se 4 overlayers induce opposite-sign exchange fields in the topological surface states of Bi 2 Se 3 film when they are ferromagnetically ordered. As a consequence, the CrI 3 /Bi 2 Se 3 /MnBi 2 Se 4 heterostructure is a robust FM axion insulator, according to surface-resolved Berry curvature calculations. Our work opens up opportunities for the design of materials with the topological magnetoelectric effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Metal-insulator transition in a random Hubbard model

In this work, we examine the metal-insulator transition in a half-filled Hubbard model of electrons with random and all-to-all hopping and exchange, and an on-site nonrandom repulsion, the Hubbard $\textit{U}$. We argue that recent numerical results of Cha et al. can be understood in terms of a deconfined critical point between a disordered Fermi liquid and an insulating spin glass. We find a deconfined critical point in a previously proposed large $\textit{M}$ theory, which generalizes the SU(2) spin symmetry to SU($\textit{M}$) and obtains exponents for the electron and spin correlators which agree with those of Cha et al. This critical point is expected to have the maximal quantum Lyapunov exponent. We also present a renormalization group analysis, and argue for the presence of an additional metallic spin glass phase at half-filling and small $\textit{U}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Metal-insulator and magnetic phase diagram of Ca 2 RuO 4 from auxiliary field quantum Monte Carlo and dynamical mean field theory

Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state-of-the-art many-body methods, auxiliary field quantum Monte Carlo and dynamical mean field theory, to determine the low-temperature phase diagram of Ca 2 RuO 4 . Both methods predict a low-temperature, pressure-driven metal-insulator transition accompanied by a ferromagnetic-antiferromagnetic transition. Further, the properties of the ferromagnetic state vary nonmonotonically with pressure and are dominated by the ruthenium $d_{xy}$ orbital, while the properties of the antiferromagnetic state are dominated by the $d_{xz}$ and $d_{yz}$ orbitals. Differences in the details of the predictions of the two methods are analyzed. This work is theoretically important as it presents the first application of the auxiliary field quantum Monte Carlo method to an orbitally degenerate system with both Mott and Hunds physics and provides an important comparison of the dynamical mean field and auxiliary field quantum Monte Carlo methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Correlated insulating phases of twisted bilayer graphene at commensurate filling fractions: A Hartree-Fock study

Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. Iin this work, we use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $\textit{ν}$ = 0 , or four electrons per moiré cell) and at $\textit{ν}$ = –1/4 and –1/2 (three and two electrons per cell, respectively) and the $C_2\mathcal{T}$ symmetry-broken state at $\textit{ν}$ = –3/4 (one electron per cell). The hexagonal boron nitride substrate drives the ground states at all $\textit{ν}$ into $C_2\mathcal{T}$ symmetry broken-states. Our results provide good reference points for further study of the rich correlated physics in the twisted bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Bardasis-Schrieffer polaritons in excitonic insulators

Bardasis-Schrieffer modes in superconductors are fluctuations in subdominant pairing channels, e.g., $\textit{d}$-wave fluctuations in an $\textit{s}$-wave superconductor. This Rapid Communication shows that these modes also generically occur in excitonic insulators. Further, in $\textit{s}$-wave excitonic insulators, a $\textit{p}$-wave Bardasis-Schrieffer mode exists below the gap energy, is optically active, and hybridizes strongly with photons to form Bardasis-Schrieffer polaritons, which are observable in both far-field and near-field optical experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Realizing gapped surface states in the magnetic topological insulator Mn Bi 2 - x Sb x Te 4

The interplay between magnetism and nontrivial topology in magnetic topological insulators (MTIs) is expected to give rise to exotic topological quantum phenomena like the quantum anomalous Hall effect and the topological axion states. A key to assessing these novel properties is to realize gapped topological surface sates. MnBi 2 Te 4 possesses nontrivial band topology with an intrinsic antiferromagnetic state. However, the highly electron-doped nature of the MnBi 2 Te 4 crystals obstructs the exhibition of the surface band gap. Here, we tailor the material through Sb substitution to reveal the gapped surface states in MnBi 2-x Sb x Te 4 . By shifting the Fermi level into the bulk band gap, we access the surface states and show a band gap of 50 meV at the Dirac point from quasiparticle interference measured by scanning tunneling microscopy (STM). Surface-dominant conduction is confirmed through transport spectroscopy measured by multiprobe STM below the Néel temperature. The surface band gap is robust against the out-of-plane magnetic field despite the promotion of field-induced ferromagnetism. Finally, the realization of bulk-insulating MTIs with the large exchange gap offers a promising platform for exploring emergent topological phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Disordered quantum transport in quantum anomalous Hall insulator-superconductor junctions

In this work we numerically studied disordered quantum transport in a quantum anomalous Hall insulator-superconductor junction based on the effective edge model approach. In particular, we focus on the parameter regime with the mean-free path due to elastic scattering much smaller than the sample size and superconductor coherence length, and discuss disordered transport behavior in the presence of different numbers of chiral edge modes, as well as nonchiral metallic modes. Our numerical results demonstrate that the presence of multiple chiral edge modes or nonchiral metallic modes will lead to a strong Andreev conversion, giving rise to half-electron half-hole transmission through the junction structure, in sharp contrast to the suppression of Andreev conversion in the single chiral edge mode case. Finally, our results suggest the importance of additional transport modes in the quantum anomalous Hall insulator-superconductor junction and will guide future transport measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dynamic control of nonequilibrium metal-insulator transitions

Here, we demonstrate a first order metal-insulator phase transition in the repulsive, fully frustrated, single-band Hubbard model as a function of the coupling to a fermion bath. Time dependent manipulation of the bath coupling allows switching between metallic and insulating states both across the phase transition and within the coexistence region. We propose a simple nanoelectronic device for experimentally realizing dynamic control of the bath coupling. Analysis of the device characteristics shows that it can act as a two-terminal memristor.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topological obstructed atomic limit insulators by annihilating Dirac fermions

We show that annihilating a pair of Dirac fermions implies a topological transition from the critical semimetallic phase to an obstructed atomic limit insulator phase instead of a trivial insulator. This is shown to happen because of branch cuts in the phase of the wave functions, leading to nontrivial Zak phase along certain directions. To this end, we study their ${\mathbb{Z}}_{2}$ invariant and also study the phase transition using entanglement entropy. We use low-energy Hamiltonians and numerical result from model systems to show this effect. These transitions are observed in realistic materials, including strained graphene and buckled honeycomb group V (Sb/As).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum oscillations in the activated conductivity in excitonic insulators: Possible application to monolayer WTe 2

A recent paper on the insulating state of monolayer WTe 2 reported the observation of large oscillations in the conductivity that are periodic in 1/B, resembling quantum oscillations in metals. This remarkable observation has inspired suggestions of exotic physics such as spin-charge separation. Here, we show that a rather more conventional but still nontrivial explanation in terms of gap modulation may be possible in a model of an excitonic insulator subject to a magnetic field.

2-dimensional systems↗
DOE OSTI2021

Metal-insulator transition in transition metal dichalcogenide heterobilayer moiré superlattices

Moiré superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. Here we report on an exact diagonalization study of the electronic properties of half-filled narrow moiré bands in which correlation strengths are varied by changing twist angles or interaction strengths. We construct a phase diagram for the bilayer, identifying where the metal-insulator phase transition occurs, estimating the sizes of the charge gaps in the insulating phase, and commenting on the nature of the transition and the importance of subdominant interaction parameters.

2-dimensional systems↗
DOE OSTI2021

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute, and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals (i) mid-gap states related to parity-forbidden optical states and (ii) strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

1-dimensional systems↗
DOE OSTI2021

Quasi-two-dimensional ferromagnetism and anisotropic interlayer couplings in the magnetic topological insulator MnBi 2 Te 4

MnBi 2 Te 4 (MBT) is a promising van der Waals layered antiferromagnetic (AFM) topological insulator that combines a topologically nontrivial inverted Bi-Te band gap with ferromagnetic (FM) layers of Mn ions. Here, the inelastic neutron scattering on single crystals reported here describes rather complex magnetism in MBT. The magnetic anisotropy that controls the bulk and surface magnetic field response of MBT is found to have contributions from both single-ion and interlayer two-ion terms. A description of the quasi-two-dimensional intralayer FM spin waves requires long-range, competing FM and AFM interactions and anomalous damping. While this might suggest carrier-mediated magnetic coupling, abinitio calculations in insulating MBT also find long-range interactions, and classical spin dynamics simulations suggest that magnetic vacancies are at least partially responsible for observations of anomalous damping near the zone boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Antiferromagnetic order in the layered magnetic topological insulator MnBi 2 ⁢Se 4 probed by resonant soft x-ray scattering

The quasi-two-dimensional magnetic topological insulator MnBi 2 Se 4 , stabilized via nonequilibrium molecular beam epitaxy, is investigated by resonant soft x-ray scattering. Kiessig fringes are observed, confirming a high sample quality and a thin film thickness of 10 septuple layers (∼13 nm). An antiferromagnetic Bragg peak is observed at the structurally forbidden reflection, whose magnetic nature is validated by studying its temperature, energy, and polarization dependence. Through a detailed analysis, an A-type antiferromagetic order with in-plane moments is implied. This alternative spin structure in MnBi 2 Se 4 , in contrast to the Ising antiferromagnetic states in other magnetic topological insulators, might be relevant for hosting new topological states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗