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Two-dimensional (2D) moir\'e materials have emerged as a highly tunable platform for investigating novel quantum states of matter arising from strong electronic correlations and nontrivial band topology. Recently, topological flat bands formed in 2D semiconducting moir\'e superlattices have attracted great interests. In particular, a series of topological quantum phases, including the long-sought fractional quantum anomalous Hall (FQAH) effect, have recently been experimentally observed in twisted bilayer MoTe2 (tMoTe2). However, the microscopic information of tMoTe2 moir\'e superlattice and its electronic structure is still lacking. Here, we present scanning tunneling microscopy and spectroscopy (STM/STS) studies of the tMoTe2 moir\'e superlattice, with twist angles ranging from about 2.3{\deg} to 2.8{\deg}. We developed a contact-STM mode to apply pressure on tMoTe2 and observed a phase transition from band insulator to metal of tMoTe2 under pressure at the charge neutrality point. STM imaging reveals a pronounced in-plane lattice reconstruction with periodic strain redistribution in the tMoTe2, which serves as gauge fields for generating topological moir\'e bands. Importantly, the electronic states of the low-energy moir\'e flat bands primarily concentrate at the XM and MX regions as revealed by STS imaging. Such spatial distributions are nicely reproduced by our first principal calculations with a large-scale basis, suggesting the low-energy moir\'e flat bands are formed through the hybridization of K valley bands of the top layer and K' valley bands of the bottom layer. Overall, our findings provide compelling real-space evidence of electronic structure under pressure and topological flat bands of tMoTe2, paving the way for further STM/STS investigations of correlated topological states within the topological flat band in gate-tunable tMoTe2 devices.

Realizing large materials models has emerged as a critical endeavor for materials research in the new era of artificial intelligence, but how to achieve this fantastic and challenging objective remains elusive. Here, we propose a feasible pathway to address this paramount pursuit by developing universal materials models of deep-learning density functional theory Hamiltonian (DeepH), enabling computational modeling of the complicated structure-property relationship of materials in general. By constructing a large materials database and substantially improving the DeepH method, we obtain a universal materials model of DeepH capable of handling diverse elemental compositions and material structures, achieving remarkable accuracy in predicting material properties. We further showcase a promising application of fine-tuning universal materials models for enhancing specific materials models. This work not only demonstrates the concept of DeepH's universal materials model but also lays the groundwork for developing large materials models, opening up significant opportunities for advancing artificial intelligence-driven materials discovery.

Moir\'e-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such materials faces challenges, notably the formidable computational cost associated with simulating ultra-large twisted structures. This obstacle impedes the construction of a twisted materials database crucial for datadriven materials discovery. Here, by using high-throughput calculations and state-of-the-art neural network methods, we construct a Deep-learning Database of density functional theory (DFT) Hamiltonians for Twisted materials named DDHT. The DDHT database comprises trained neural-network models of over a hundred homo-bilayer and hetero-bilayer moir\'e-twisted materials. These models enable accurate prediction of the DFT Hamiltonian for these materials across arbitrary twist angles, with an averaged mean absolute error of approximately 1.0 meV or lower. The database facilitates the exploration of flat bands and correlated materials platforms within ultra-large twisted structures.

Large-scale moir\'e systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moir\'e band structures in twisted bilayer MoTe$_2$ with two approaches: (a) large-scale plane-wave basis first principle calculation down to $2.88^{\circ}$, (b) transfer learning structure relaxation + local-basis first principles calculation down to $1.1^{\circ}$. We use two types of van der Waals corrections: the D2 method of Grimme and the density-dependent energy correction, and find that the density-dependent energy correction yields a continuous evolution of bandwidth with twist angles. Based on the above results. we develop a more complete continuum model with a single set of parameters for a wide range of twist angles, and perform many-body simulations at $\nu=-1,-2/3, -1/3$., Comment: 6+15 pages, 5+16 figs, updated continuum model fitting, dDsC correction in maintext, D2 correction in the SM

Van der Waals superlattices are important for tailoring the electronic structures and properties of layered materials. Here we report the superconducting properties and electronic structure of a natural van der Waals superlattice (PbSe)$_{1.14}$NbSe$_2$. Anisotropic superconductivity with a transition temperature $T_c$ = 5.6 $\pm$ 0.1 K, which is higher than monolayer NbSe$_2$, is revealed by transport measurements on high-quality samples. Angle-resolved photoemission spectroscopy (ARPES) measurements reveal the two-dimensional electronic structure and a charge transfer of 0.43 electrons per NbSe$_2$ unit cell from the blocking PbSe layer. In addition, polarization-dependent ARPES measurements reveal a significant circular dichroism with opposite contrast at K and K' valleys, suggesting a significant spin-orbital coupling and distinct orbital angular momentum. Our work suggests natural van der Waals superlattice as an effective pathway for achieving intriguing properties distinct from both the bulk and monolayer samples., Comment: 8 pages, 4 figures

On a microscopic scale, resistivity during electric conduction is caused by collisions of the free conduction electrons with the obstructing atoms or molecules of the conductor material, resulting in heat production. Based on this fundamental understanding, a hypothesis concerning a physical requirement of the superconductor material is proposed, which suggests that for superconductivity (i.e., with zero resistivity) to occur, the conductor material must have nano-sized, continuous and straight vacuum tunnels inside with effective radius size large enough to allow collision-free conduction of free electrons. Besides, some of the composite atoms of the conductor should be able to readily release electrons to form the conduction band; in fact, this basic requirement is for all forms of electrical conductors, not just for superconductors. The proposed hypothesis is supported by experimental observations in the literature, and also offers a plausible explanation for some of the poorly-understood experimental phenomena observed in the past. In addition, the hypothesis offers practical strategies for the rational design of electrical conductors with (quasi-)superconductivity. Lastly, the proposed new hypothesis also suggests a novel mechanism for neural microtubule-mediated electrical quasi-superconductance in the nervous system., Comment: 14 pages in total, 3 figures

Many subsurface engineering applications require accurate knowledge of the in-situ state of stress for their safe design and operation. Existing methods to meet this need primarily include field measurements for estimating one or more of the principal stresses from a borehole, or optimization methods for constructing a 3D geomechanical model in terms of geophysical measurements. These methods, however, often contain considerable uncertainty in estimating the state of stress. In this paper, we build on a Bayesian approach to quantify uncertainty in stress estimations for subsurface engineering applications. This approach can provide an estimate of the 3D distribution of stress throughout the volume of interest and provide an estimate of the uncertainty arising from the stress measurement, the rheology parameters, and a paucity of measurements. The value of this approach is demonstrated using stress measurements from the In Salah carbon storage site, which was one of the first industrial carbon capture and storage projects in the world. This demonstration shows the application of this Bayesian approach for estimating the initial state of stress for In Salah and quantifying the uncertainty in the estimated stress. Also, an assessment of a maximum injection pressure to prevent geomechanical risks from CO2 injection pressures is provided in terms of the probability distribution of the minimum principal stress quantified by the approach. With the In Salah case study, this paper demonstrates that using the Bayesian approach can provide additional insights for site explorations and/or project operations to make informed-site decisions for subsurface engineering applications., Comment: 34 pages, 15 figures

Current methods of estimating the change in stress caused by injecting fluid into subsurface formations require choosing the type of constitutive model and the model parameters based on core, log, and geophysical data during the characterization phase, with little feedback from operational observations to validate or refine these choices. It is shown that errors in the assumed constitutive response, even when informed by laboratory tests on core samples, are likely to be common, large, and underestimate the magnitude of stress change caused by injection. Recent advances in borehole-based strain instruments and borehole and surface-based tilt and displacement instruments have now enabled monitoring of the deformation of the storage system throughout its operational lifespan. This data can enable validation and refinement of the knowledge of the geomechanical properties and state of the system, but brings with it a challenge to transform the raw data into actionable knowledge. We demonstrate a method to perform a gradient-based deterministic inversion of geomechanical monitoring data. This approach allows autonomous integration of the instrument data without the need for time consuming manual interpretation and selection of updated model parameters. The approach presented is very flexible as to what type of geomechanical constitutive response can be used. The approach is easily adaptable to nonlinear physics-based constitutive models to account for common rock behaviors such as creep and plasticity. The approach also enables training of machine learning-based constitutive models by allowing back propagation of errors through the finite element calculations. This enables strongly enforcing known physics, such as conservation of momentum and continuity, while allowing data-driven models to learn the truly unknown physics such as the constitutive or petrophysical responses.