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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Exact Diagonalization for Magic-Angle Twisted Bilayer Graphene

We report on finite-size exact-diagonalization calculations in a Hilbert space defined by the continuum-model flat moiré bands of magic angle twisted bilayer graphene. For moiré band filling 3>|ν|>2, where superconductivity is strongest, we obtain evidence that the ground state is a spin ferromagnet. Near |ν|=3, we find Chern insulator ground states that have spontaneous spin, valley, and sublattice polarization, and demonstrate that the anisotropy energy in this order-parameter space is strongly band-filling-factor dependent. We emphasize that inclusion of the remote band self-energy is necessary for a reliable description of magic angle twisted bilayer graphene flat band correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Unusual magnetotransport in twisted bilayer graphene from strain-induced open Fermi surfaces

Anisotropic hopping in a toy Hofstadter model was recently invoked to explain a rich and surprising Landau spectrum measured in twisted bilayer graphene away from the magic angle. Suspecting that such anisotropy could arise from unintended uniaxial strain, we extend the Bistritzer–MacDonald model to include uniaxial heterostrain and present a detailed analysis of its impact on band structure and magnetotransport. We find that such strain strongly influences band structure, shifting the three otherwise-degenerate van Hove points to different energies. Coupled to a Boltzmann magnetotransport calculation, this reproduces previously unexplained nonsaturating B 2 magnetoresistance over broad ranges of density near filling ν = ± 2 and predicts subtler features that had not been noticed in the experimental data. In contrast to these distinctive signatures in longitudinal resistivity, the Hall coefficient is barely influenced by strain, to the extent that it still shows a single sign change on each side of the charge neutrality point—surprisingly, this sign change no longer occurs at a van Hove point. The theory also predicts a marked rotation of the electrical transport principal axes as a function of filling even for fixed strain and for rigid bands. More careful examination of interaction-induced nematic order versus strain effects in twisted bilayer graphene could thus be in order.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Top-Down Fabrication of Atomic Patterns in Twisted Bilayer Graphene

Atomic-scale engineering typically involves bottom-up approaches, leveraging parameters such as temperature, partial pressures, and chemical affinity to promote spontaneous arrangement of atoms. These parameters are applied globally, resulting in atomic-scale features scattered probabilistically throughout the material. In a top-down approach, different regions of the material are exposed to different parameters, resulting in structural changes varying on the scale of the resolution. In this work, the application of global and local parameters is combined in an aberration-corrected scanning transmission electron microscope (STEM) to demonstrate atomic-scale precision patterning of atoms in twisted bilayer graphene. The focused electron beam is used to define attachment points for foreign atoms through the controlled ejection of carbon atoms from the graphene lattice. The sample environment is staged with nearby source materials such that the sample temperature can induce migration of the source atoms across the sample surface. Under these conditions, the electron-beam (top-down) enables carbon atoms in the graphene to be replaced spontaneously by diffusing adatoms (bottom-up). Using image-based feedback control, arbitrary patterns of atoms and atom clusters are attached to the twisted bilayer graphene with limited human interaction. Finally, the role of substrate temperature on adatom and vacancy diffusion is explored by first-principles simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Weak-coupling theory of magic-angle twisted bilayer graphene

Strong correlations occur in magic-angle twisted bilayer graphene (MATBG) when the octet of flat moiré minibands centered on charge neutrality (CN) is partially occupied. The octet consists of a single valence band and a single conduction band for each of four degenerate spin-valley flavors. Motivated by the importance of Hartree electrostatic interactions in determining the filling-factor-dependent band structure, we use a time-dependent Hartree approximation to gain insight into electronic correlations. We find that the electronic compressibility is dominated by Hartree interactions, that paramagnetic states are stable over a range of density near CN, and that the dependence of energy on flavor polarization is strongly overestimated by mean-field theory. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2022

Pairing symmetry of twisted bilayer graphene: A phenomenological synthesis

One of the outstanding questions in the study of twisted bilayer graphene—from both experimental and theoretical points of view—is the nature of its superconducting phase. In this paper we perform a comprehensive synthesis of existing experiments, and argue that experimental constraints are strong enough to allow the structure of the superconducting order parameter to be nearly uniquely determined. In particular, we argue that the order parameter is nodal, and is formed from an admixture of spin-singlet and spin-triplet Cooper pairs. This argument is made on phenomenological grounds, without committing to any particular microscopic model of the superconductor. Existing data is insufficient to determine the orbital parity of the order parameter, which could be either p wave or d wave. We propose a way in which the measurement of Andreev edge states can be used to distinguish between the two.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An efficient computational framework for charge density estimation in twisted bilayer graphene

Electronic properties such as band structure and Fermi velocity in low-angle twisted bilayer graphene (TBG) are intrinsically dependent on the atomic structure. Rigid rotation between individual graphene layers provides an approximate description of the bilayer symmetry. Upon relaxation, in-plane displacement of the atoms in low angle TBG causes a change in the symmetry through the enlargement of the AB stacking regions and the reduction in size of AA and SP stacking regions. However, the effect of this in-plane relaxation on the charge density remains unexplored, because the necessary electronic structure calculations of such large supercells of low twist angle TBG are computationally infeasible. Therefore, we develop a computationally efficient framework that enables the exploration of the charge density symmetry of the low twist angle TBG. This framework is based on the Fourier representation of the charge density which presents high intensity Bragg peaks. Here we find that with the decrease of twist angle, low intensity satellite peaks also become apparent. Our framework incorporates these satellite peaks which reveals transformation of symmetry in the charge density distribution from high to low twist angle TBG. One striking outcome is the demonstration of the electron localization in the AA region of low twist angle TBG. Our framework helps to explain the effect of the atomistic relaxation on the charge density distribution and thus, it provides information about exotic electronic properties of low twist angle TBG at a low computational expense.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low-frequency Raman active modes of twisted bilayer MoS 2

Abstract We study the low-frequency Raman active modes of twisted bilayer MoS 2 for several twist angles using a force-field approach and a parametrized bond polarizability model. We show that twist angles near high-symmetry stacking configurations exhibit stacking frustration that leads to significant buckling of the moiré superlattice. We find that atomic relaxation due to the twist is of prime importance. The periodic displacement of the Mo atoms shows the realization of a soliton network, and in turn, leads to the emergence of a number of frequency modes not seen in the high-symmetry stacking systems. Some of the modes are only seen in the XZ Raman polarization setup while others are seen in the XY setup. The symmetry of the normal modes, and how this affects the Raman tensors is examined in detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Phase diagram of twisted bilayer graphene at filling factor $v = ±3$

Here, we study the correlated insulating phases of twisted bilayer graphene (TBG) in the absence of lattice strain at integer filling $v = ±3$. Using the self-consistent Hartree-Fock method on a particle-hole symmetric model and allowing translation symmetry breaking terms, we obtain the phase diagram with respect to the ratio of AA interlayer hopping (w 0 ) and AB interlayer hopping (w 1 ). When the interlayer hopping ratio is close to the chiral limit (w 0 /w 1 ≲ 0.5), a quantum anomalous Hall state with Chern number v c = ±1 can be observed consistent with previous studies. Around the realistic value w 0 /w 1 ≈ 0.8, we find a spin and valley polarized, translation symmetry breaking, state with C 2⁢z T symmetry, a charge gap and a doubling of the moiré unit cell, dubbed theC 2⁢z T stripe phase. The real-space total charge distribution of this C 2⁢z T stripe phase in the flat band limit does not have modulation between different moiré unit cells, although the charge density in each layer is modulated, and the translation symmetry is strongly broken. Other symmetries, including C 2⁢z , C 2⁢x , particle-hole symmetry P, and the topology of the C 2⁢z T stripe phase, are also discussed in detail. We observed braiding and annihilation of the Dirac nodes by continuously turning on the order parameter to its fully self-consistent value, and provide a detailed explanation of the mechanism for the charge gap opening despite preserving C 2⁢z T and valley U⁡(1) symmetries. In the transition region between the quantum anomalous Hall phase and the C 2⁢z T stripe phase, we find an additional competing state with comparable energy corresponding to a phase with a tripling of the moiré unit cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spin magnetometry as a probe of stripe superconductivity in twisted bilayer graphene

The discovery of alternating superconducting and insulating ground states in magic angle graphene has suggested an intriguing analogy with cuprate high-T c materials. In this paper we argue that the network states of small angle twisted bilayer graphene (TBG) afford a further perspective on the cuprates by emulating their stripe-ordered phases, as in La 1.875 Ba 0.125 CuO 4 . We show that the spin and valley quantum numbers of stripes in TBG graphene fractionalize, developing characteristic signatures in the tunneling density of states and the magnetic noise spectrum of impurity spins. By examining the coupling between the charge rivers we determine the superconducting transition temperature. Our study suggests that twisted bilayer graphene can be used for a controlled emulation of stripe superconductivity and quantum sensing experiments of emergent anyonic excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin-orbit–driven ferromagnetism at half moiré filling in magic-angle twisted bilayer graphene

Strong electron correlation and spin-orbit coupling (SOC) can have a profound influence on the electronic properties of materials. We examined their combined influence on a two-dimensional electronic system at the atomic interface between magic-angle twisted bilayer graphene and a tungsten diselenide crystal. We found that strong electron correlation within the moiré flatband stabilizes correlated insulating states at both quarter and half filling, and that SOC transforms these Mott-like insulators into ferromagnets, as evidenced by a robust anomalous Hall effect with hysteretic switching behavior. The coupling between spin and valley degrees of freedom could be demonstrated through control of the magnetic order with an in-plane magnetic field or a perpendicular electric field. Our findings establish an experimental knob to engineer topological properties of moiré bands in twisted bilayer graphene and related systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nano-photocurrent Mapping of Local Electronic Structure in Twisted Bilayer Graphene

In this work, we report a combined nano-photocurrent and infrared nanoscopy study of twisted bilayer graphene (TBG) enabling access to the local electronic phenomena at length scales as short as 20 nm. We show that the photocurrent changes sign at carrier densities tracking the local superlattice density of states of TBG. We use this property to identify domains of varying local twist angle by local photothermoelectric effect. Consistent with the photocurrent study, infrared nanoimaging experiments reveal optical conductivity features dominated by twist-angle-dependent interband transitions. Our results provide a fast and robust method for mapping the electronic structure of TBG and suggest that similar methods can be broadly applied to probe electronic inhomogeneities of Moiré superlattices in other van der Waals heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hyperbolic enhancement of photocurrent patterns in minimally twisted bilayer graphene

Quasi-periodic moiré patterns and their effect on electronic properties of twisted bilayer graphene have been intensely studied. At small twist angle θ, due to atomic reconstruction, the moiré superlattice morphs into a network of narrow domain walls separating micron-scale AB and BA stacking regions. We use scanning probe photocurrent imaging to resolve nanoscale variations of the Seebeck coefficient occurring at these domain walls. The observed features become enhanced in a range of mid-infrared frequencies where the hexagonal boron nitride substrate is optically hyperbolic. Our results illustrate the capabilities of the nano-photocurrent technique for probing nanoscale electronic inhomogeneities in two-dimensional materials.

42 ENGINEERING↗
DOE OSTI2023

Spin skyrmion gaps as signatures of strong-coupling insulators in magic-angle twisted bilayer graphene

Abstract The flat electronic bands in magic-angle twisted bilayer graphene (MATBG) host a variety of correlated insulating ground states, many of which are predicted to support charged excitations with topologically non-trivial spin and/or valley skyrmion textures. However, it has remained challenging to experimentally address their ground state order and excitations, both because some of the proposed states do not couple directly to experimental probes, and because they are highly sensitive to spatial inhomogeneities in real samples. Here, using a scanning single-electron transistor, we observe thermodynamic gaps at even integer moiré filling factors at low magnetic fields. We find evidence of a field-tuned crossover from charged spin skyrmions to bare particle-like excitations, suggesting that the underlying ground state belongs to the manifold of strong-coupling insulators. From the spatial dependence of these states and the chemical potential variation within the flat bands, we infer a link between the stability of the correlated ground states and local twist angle and strain. Our work advances the microscopic understanding of the correlated insulators in MATBG and their unconventional excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS 2 Crystals

Tailoring the grain boundaries (GBs) and twist angles between two-dimensional (2D) crystals are two crucial synthetic challenges to deterministically enable envisioned applications such as moiré excitons, emerging magnetism, or single-photon emission. Here, we reveal how twisted 2D bilayers can be synthesized from the collision and coalescence of two growing monolayer MoS 2 crystals during chemical vapor deposition. The twisted bilayer (TB) moiré angles are found to preserve the misorientation angle (θ) of the colliding crystals. The shapes of the TB regions are rationalized by a kink propagation model that predicts the GB formed by the coalescing crystals. Optical spectroscopy measurements reveal a θ-dependent long-range strain in crystals with stitched grain boundaries and a sharp (θ > 20°) threshold for the appearance of TBs, which relieves this strain. Reactive molecular dynamics simulations explain this strain from the continued growth of the crystals during coalescence due to the insertion of atoms at unsaturated defects along the GB, a process that self-terminates when the defects become saturated. The simulations also reproduce atomic-resolution electron microscopy observations of faceting along the GB, which is shown to arise from the growth-induced long-range strain. These facets align with the axes of the colliding crystals to provide favorable nucleation sites for second-layer growth of a TB with twist angles that preserve the misorientation angle θ. This interplay between strain generation and aligned nucleation provides a synthetic pathway for the growth of TBs with deterministic angles.

2D materials↗
DOE OSTI2022

Fractional correlated insulating states at one-third filled magic angle twisted bilayer graphene

Abstract The observation of superconductivity and correlated insulating states in twisted bilayer graphene has motivated much theoretical progress at integer fillings. However, little attention has been given to fractional fillings. Here we show that the three-peak structure of Wannier orbitals, dictated by the symmetry and topology of flat bands, facilitates the emergence of a state we name a “fractional correlated insulator” at commensurate fractional filling of ν = n ± 1/3. Specifically for the filling of 1/3 electrons per moiré unit cell, we show that short-range interactions lead to an extensive entropy due to the “breathing” degree of freedom of an irregular honeycomb lattice that emerges through defect lines. The leading further-range interaction lifts this degeneracy and selects a ferromagnetic nematic state that breaks AB/BA sublattice symmetry. The proposed fractional correlated insulating state might underlie the suppression of superconductivity at ν = 2 − 1/3 filling observed in ref. 1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Twisted bilayered graphenes at magic angles and Casimir interactions: correlation-driven effects

Twisted bilayered graphenes (TBGs) at magic angles are systems housing long ranged periodicity of moiré patterns together with short ranged periodicity associated with the individual graphenes. Such materials are a fertile ground for novel states largely driven by electronic correlations. Here we find that the ubiquitous Casimir force can serve as a platform for macroscopic manifestations of the quantum effects stemming from the magic angle bilayered graphenes properties and their phases determined by electronic correlations. In conclusion, by utilizing comprehensive calculations for the electronic and optical response, we find that Casimir torque can probe anisotropy from the Drude conductivities in nematic states, while repulsion in the Casimir force can help identify topologically nontrivial phases in magic angle TBGs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Trions in twisted bilayer graphene

The strong-coupling phase diagram of magic-angle twisted bilayer graphene (TBG) predicts a series of exact one-particle charge ±1 gapped excitations on top of the integer-filled ferromagnetic ground states. Finite-size exact diagonalization studies showed that these are the lowest charge ±1 excitations in the system (for 10 nm screening length), with the exception of charge +1 at filling -1 in the chiral limit. In the current paper we show that this “trion bound state,” a 3-particle, charge 1 excitation of the insulating ferromagnetic ground state of the projected Hamiltonian of TBG, is the lowest charge +1 overall excitation at ν =-1, and also for some large (≈20 nm) screening lengths at ν =-2 in the chiral limit and with very small binding energy. At other fillings, we show that trion bound states do exist, but only for momentum ranges that do not cover the entire moiré Brillouin zone. The trion bound states (at different momenta) exist for finite parameter range w 0 /w 1 but they all disappear in the continuum far below the realistic values of w 0 /w 1 = 0.8. Thus we find the conditions for the existence of the trion bound state, a good variational wave function for it, and investigate its behavior for different screening lengths, at all integer fillings, on both the electron and hole sides.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tunable Lattice Reconstruction, Triangular Network of Chiral One-Dimensional States, and Bandwidth of Flat Bands in Magic Angle Twisted Bilayer Graphene

The interplay between interlayer van der Waals interaction and intralayer lattice distortion can lead to structural reconstruction in slightly twisted bilayer graphene (TBG) with the twist angle being smaller than a characteristic angle θ c . Experimentally, the θ c is demonstrated to be very close to the magic angle (θ≈1.08°). Here we address the transition between reconstructed and unreconstructed structures of the TBG across the magic angle by using scanning tunneling microscopy (STM). Our experiment demonstrates that both structures are stable in the TBG around the magic angle. By using a STM tip, we show that the two structures can be changed to each other and a triangular network of chiral one-dimensional states hosted by domain boundaries can be switched on and off. Consequently, the bandwidth of the flat band, which plays a vital role in the emergent strongly correlated states in the magic angle TBG, is tuned. This provides an extra control knob to manipulate the exotic electronic states of the TBG near the magic angle.

1-dimensional systems↗