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The recent observation of the fractional quantum anomalous Hall effect in moir\'e fractional Chern insulators (FCI) provides opportunities for investigating zero magnetic field anyons. So far, both experimental and theoretical results suggest that filling > 1/3 FCI states in the first Chern band share features with those of the lowest Landau level (LL). To create the possibility of realizing non-Abelian anyons, one route is to engineer higher flat Chern bands that mimic higher LLs. Here, we investigate the interaction, topology, and ferromagnetism of the second moir\'e miniband in twisted MoTe2 bilayer (tMoTe2). Around filling factor v = -3, i.e., half-filling of the second miniband, we uncover spontaneous ferromagnetism and an incipient Chern insulator state. By measuring the anomalous Hall effect as a function of twist angle, we find that the Chern numbers (C) of the top two moir\'e flat bands have opposite sign (C = -+1) at twist angles above 3.1{\deg} but the same sign (C = -1) around 2.6{\deg}. This observation is consistent with the recently predicted twist-angle dependent band topology, resulting from the competition between moir\'e ferroelectricity and piezoelectricity. As we increase the magnetic field, only the small twist-angle device (2.6{\deg}) experiences a topological phase transition with an emergent C = -2 state. This is attributed to a Zeeman field-induced band crossing between opposite valleys, with the determined C = -1 for the top two bands. Our results lay a firm foundation for understanding the higher flat Chern bands, which is essential for the prediction or discovery of non-Abelian FCIs., Comment: 24 pages, 4 figures

In moir\'e materials with flat electronic bands and suitable quantum geometry, strong correlations can give rise to novel topological states of matter. The nontrivial band topology of twisted molybdenum ditelluride (tMoTe$_2$) -- responsible for its fractional quantum anomalous Hall (FQAH) states -- is predicted to arise from a layer-pseudospin skyrmion lattice. Tracing the layer polarization of wavefunctions within the moir\'e unit cell can thus offer crucial insights into the band topology. Here, we use scanning tunneling microscopy and spectroscopy (STM/S) to probe the layer-pseudospin skyrmion textures of tMoTe$_2$. We do this by simultaneously visualizing the moir\'e lattice structure and the spatial localization of its electronic states. We find that the wavefunctions associated with the topological flat bands exhibit a spatially-dependent layer polarization within the moir\'e unit cell. This is in excellent agreement with our theoretical modeling, thereby revealing a direct microscopic connection between the structural properties of tMoTe$_2$ and its band topology. Our work enables new pathways for engineering FQAH states with strain, as well as future STM studies of the intertwined correlated and topological states arising in gate-tunable devices., Comment: 7 pages, 4 figures, Extended Data, 9 figures, Supplementary Information, 8 pages, 5 figures

We present a quantum theory of phonon magnetic moment in doped Dirac semimetals. Our theory is based on an emergent gauge field approach to the electron-phonon coupling, applicable to both gapless and gapped systems. We find that the magnetic moment is directly proportional to the electrical Hall conductivity through the phonon Hall viscosity. Our theory is combined with the first-principles calculations, allowing us to quantitatively implement it to realistic materials. Magnetic moments are found to be on the order of Bohr magneton for certain phonon modes in graphene and $\text{Cd}_3 \text{As}_2$. Our results provide practical guidance for the dynamical generation of large magnetization in the topological quantum materials., Comment: 7 pages, 3 figures, supplemental materials included

Recent experimental discovery of fractional Chern insulators at zero magnetic field in moir\'e superlattices has sparked intense interests in bringing Landau level physics to flat Chern bands. In twisted MoTe$_2$ bilayers (tMoTe$_2$), recent theoretical and experimental studies have found three consecutive flat Chern bands at twist angle $\sim 2^\circ$. In this work, we investigate whether higher Landau level physics can be found in these consecutive Chern bands. At twist angles $2.00^\circ$ and $1.89^\circ$, we identify four consecutive $C = 1$ bands for the $K$ valley in tMoTe$_2$. By constructing Wannier functions directly from density functional theory (DFT) calculations, a six-orbital model is developed to describe the consecutive Chern bands, with the orbitals forming a honeycomb lattice. Exact diagonalization on top of Hartree-Fock calculations are carried out with the Wannier functions. Especially, when the second moir\'e miniband is half-filled, signatures of non-Abelian states are found. Our Wannier-based approach in modelling moir\'e superlattices is faithful to DFT wave functions and can serve as benchmarks for continuum models. The possibility of realizing non-Abelian anyons at zero magnetic field also opens up a new pathway for fault-tolerant quantum information processing.

Motivated by recent experimental observations of opposite Chern numbers in $R$-type twisted MoTe$_2$ and WSe$_2$ homobilayers, we perform large-scale density-functional-theory (DFT) calculations with machine learning force fields to investigate moir\'e band topology from large to small twist angles in both materials. We find that the Chern numbers of the moir\'e frontier bands change sign as a function of twist angle, and this change is driven by the competition between moir\'{e} ferroelectricity and piezoelectricity. Our large-scale calculations, enabled by machine learning methods, reveal crucial insights into interactions across different scales in twisted bilayer systems. The interplay between atomic-level relaxation effects and moir\'e-scale electrostatic potential variation opens new avenues for the design of intertwined topological and correlated states, including the possibility of mimicking higher Landau-level physics in the absence of a magnetic field., Comment: 8 pages, 5 figures

A series of recent experimental works on twisted MoTe$_2$ homobilayers have unveiled an abundance of exotic states in this system. Valley-polarized quantum anomalous Hall states have been identified at hole doping of $\nu = -1$, and the fractional quantum anomalous Hall effect is observed at $\nu = -2/3$ and $\nu = -3/5$. In this work, we investigate the electronic properties of AA-stacked twisted bilayer MoTe$_2$ at $\nu=-2$ by $k$-space Hartree-Fock calculations. We find that the phase diagram is qualitatively similar to the phase diagram of a Kane-Mele-Hubbard with staggered onsite potential. A noteworthy phase within the diagram is the antiferromagnetic Chern insulator, stabilized by the external electric field. We attribute the existence of this Chern insulator to an antiferromagnetic instability at a topological phase transition between the quantum spin hall phase and a band insulator phase. We highlight that the antiferromagnetic Chern insulator phase is most evident at a twist angle of approximately $4^\circ$. Our research proposes the potential of realizing a Chern insulator beyond $\nu=-1$, and contributes fresh perspectives on the interplay between band topology and electron-electron correlations in moir\'e superlattices.

A recent experiment has reported the first observation of a zero-field fractional Chern insulator (FCI) phase in twisted bilayer MoTe$_2$ moir\'e superlattices [Nature 622, 63-68 (2023)]. The experimental observation is at an unexpected large twist angle 3.7$^\circ$ and calls for a better understanding of the FCI in real materials. In this work, we perform large-scale density functional theory calculation for the twisted bilayer MoTe$_2$, and find that lattice reconstruction is crucial for the appearance of an isolated flat Chern band. The existence of the FCI state at $\nu = -2/3$ are confirmed by exact diagonalization. We establish phase diagrams with respect to the twist angle and electron interaction, which reveal an optimal twist angle of $3.5^\circ$ for the observation of FCI. We further demonstrate that an external electric field can destroy the FCI state by changing band geometry and show evidence of the $\nu=-3/5$ FCI state in this system. Our research highlights the importance of accurate single particle band structure in the quest for strong correlated electronic states and provides insights into engineering fractional Chern insulator in moir\'e superlattices.

We develop a first-principles quantum scheme to calculate the phonon magnetic moment in solids. As a showcase example, we apply our method to study gated bilayer graphene, a material with strong covalent bonds. According to the classical theory based on the Born effective charge, the phonon magnetic moment in this system should vanish, yet our quantum mechanical calculations find significant phonon magnetic moments. Furthermore, the magnetic moment is highly tunable by changing the gate voltage. Our results firmly establish the necessity of the quantum mechanical treatment, and identify small-gap covalent materials as a promising platform for studying tunable phonon magnetic moment., Comment: 6 pages, 3 figures

Moir\'e superlattices from stacks of van der Waals materials offer an exciting arena in the fields of condensed matter physics and materials science. Typically, these moir\'e superlattices consist of materials with identical or similar structures, and the long moir\'e period arises from a small twist angle or lattice mismatch. In this article, we discuss that long moir\'e period appears in a new moir\'e system by stacking two dissimilar van der Waals layers with large lattice mismatch, resulting in couplings between moir\'e bands from remote valleys in the momentum space. In this system, the first layer is reconstructed using a $\sqrt{3}$ by $\sqrt{3}$ supercell that resembles the Kekul\'e distortion in graphene, and such reconstruction becomes nearly commensurate with the second layer. This Kekul\'e moir\'e superlattice is realized in heterostructures of transition metal dichalcogenides and metal phosphorus trichalcogenides such as MoTe$_2$/MnPSe$_3$. By first-principles calculations, we demonstrate that the antiferromagnetic MnPSe$_3$ strongly couples the otherwise degenerate Kramers' valleys of MoTe$_2$, resulting in valley pseudospin textures that depend on N\'eel vector direction, stacking geometry, and external fields. With one hole per moir\'e supercell, we predict that the system can become a Chern insulator, of which the topology is tunable by external fields.

We present a compact high-resolution gravity gradiometer based on dual Rb-85 atom interferometers using stimulated Raman transitions. A baseline L=44.5 cm and an interrogation time T=130 ms are realized in a sensor head with volume of less than 100 liters. Experimental parameters are optimized to improve the short-term sensitivity while a rejection algorithm relying on inversion of the Raman wave vector is implemented to improve the long-term stability. After an averaging time of 17000 s, a phase resolution of 104 {\mu}rad is achieved, which corresponds to a gravity gradient resolution of 0.86 E. As far as we know, this is the sub-E atom gravity gradiometer with the highest level of compactness to date. After the evaluation and correction of system errors induced by light shift, residual Zeeman shift, Coriolis effect and self-attraction effect, the instrument serves as an absolute gravity gradiometer and with it the local gravity gradient is measured to be 3114 (53) E., Comment: 10 pages, 11 figures

We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional empirical approach based on the Kubo-Greenwood formula, fully takes into account the effect of coupling between electrons and moving ions. We show that the electrical conductivity at high temperature is determined by an EPC parameter $\lambda_{\mathrm{tr}}$, which can be inferred, non-perturbatively, from the correlation of electron scattering matrices induced by ions. The latter can be evaluated in a molecular dynamics simulation. Based on the density-functional theory and pseudopotential methods, we implement the approach in an $ab$ $initio$ manner. We apply it to liquid sodium and obtain results in good agreement with experiments. This approach is efficient and based on a rigorous theory, suitable for applying to general metallic liquid systems., Comment: 9 pages, 5 figures

Exciton-phonon coupling (ExPC) is crucial for energy relaxation in semiconductors, yet the first-principles calculation of such coupling remains challenging, especially for low-dimensional systems. Here, an accurate algorithm for calculating ExPC is developed and applied in exciton relaxation problems in monolayer WSe2. Considering the interplay between the exciton wave functions and electron-phonon coupling (EPC) matrix elements, we find that ExPC shows distinct selection rules from the ones of EPC. By employing the Wannier exciton model, we generalize these selection rules, which state that the angular quantum numbers of the exciton must match the winding numbers of the EPC matrix elements for the ExPC to be allowed. To verify our theory and algorithm, we calculate inter-valley exciton relaxation pathways, which agrees well with a recent experiment., Comment: 6 pages, 4 figures

We present a first-principles implementation of the stochastic path-integral approach proposed by Liu et al. [H. Liu, Y. Yuan, D. Liu, X.-Z. Li, and J. Shi, Phys. Rev. Research 2, 013340 (2020)] for estimating the superconducting transition temperature ($T_c$) of a liquid. The implementation is based on the all-electron projector-augmented-wave (PAW) method. We generalize Liu et al.'s formalism to accommodate the pseudo-description of electron states in the PAW method. A formula for constructing the overlap operator of the PAW method is proposed to eliminate errors due to the incompleteness of a pseudo-basis set. We apply the implementation to estimate $T_c$'s of metallic hydrogen liquids. It confirms Liu et al.'s prediction that metallic hydrogen can form a superconducting liquid., Comment: 8 pages, 3 figures

We report $ab$ $initio$ band diagram and optical absorption spectra of hexagonal boron nitride ($h$-BN), focusing on unravelling how the completeness of basis set for $GW$ calculations and how electron-phonon interactions (EPIs) impact on them. The completeness of basis set, an issue which was seldom discussed in previous optical spectra calculations of $h$-BN, is found crucial in providing converged quasiparticle band gaps. In the comparison among three different codes, we demonstrate that by including high-energy local orbitals in the all-electron linearized augmented plane waves based $GW$ calculations, the quasiparticle direct and fundamental indirect band gaps are widened by $\sim$0.2 eV, giving values of 6.81 eV and 6.25 eV respectively at the $GW_0$ level. EPIs, on the other hand, reduce them to 6.62 eV and 6.03 eV respectively at 0 K, and 6.60 eV and 5.98 eV respectively at 300 K. With clamped crystal structure, the first peak of the absorption spectrum is at 6.07 eV, originating from the direct exciton contributed by electron transitions around $K$ in the Brillouin zone. After including the EPIs-renormalized quasiparticles in the Bethe-Salpeter equation, the exciton-phonon coupling shifts the first peak to 5.83 eV at 300 K, lower than the experimental value of $\sim$6.00 eV. This accuracy is acceptable to an $ab$ $initio$ description of excited states with no fitting parameter.