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The observation of high-$T_c$ superconductivity (HTSC) in concomitant with pressure-induced orthorhombic-tetragonal structural transition in the bilayer La$_{3}$Ni$_2$O$_7$ has sparked hopes of achieving HTSC by stabilizing the tetragonal phase at ambient pressure. To mimic the effect of external physical pressures, the application of chemical pressure via replacing La$^3$$^+$ with smaller rare-earth R$^3$$^+$ has been considered as a potential route. Here we clarify the distinct effects of chemical and physical pressures on the structural transition of bilayer nickelates through a combined experimental and theoretical investigation. Contrary to general expectations, we find that substitutions of smaller R$^3$$^+$ for La$^3$$^+$ in La$_{3-x}$R$_x$Ni$_2$O$_{7-\delta}$, despite of an overall lattice contraction, produce stronger orthorhombic structural distortions and thus require higher pressures to induce the structural transition. We established a quantitative relationship between the critical pressure $P_c$ for structural transition and the average size of $A$-site cations. A linear extrapolation of $P_c$ versus <$r_A$> yields a putative critical value of <$r_A$>$_c$ ~ 1.23 angstrom for $P_c$ ~ 1 bar. The negative correlation between $P_c$ and <$r_A$> indicates that it is unlikely to reduce $P_c$ to ambient by replacing La$^3$$^+$ with smaller R$^3$$^+$ ions. Instead, partial substitution of La$^3$$^+$ with larger cations such as alkaline-earth Sr$^2$$^+$ or Ba$^2$$^+$ might be a feasible approach. Our results provide valuable guidelines in the quest of ambient-pressure HTSC in bilayer nickelates., Comment: 17 pages and 5 figures

Let $X$ be a $\mathbb{Q}$-factorial klt projective variety admitting an int-amplified endomorphism $f$, i.e., the modulus of any eigenvalue of $f^*|_{\text{NS}(X)}$ is greater than $1$. We prove Kawaguchi-Silverman conjecture for $f$ and also any other surjective endomorphism of $X$: the first dynamical degree equals the arithmetic degree of any point with Zariski dense orbit. This generalizes an early result of Kawaguchi and Silverman for the polarized $f$ case, i.e., $f^*|_{\text{NS}(X)}$ is diagonalizable with all eigenvalues of the same modulus greater than $1$., Comment: 29 pages; comments are welcome

The Weyl semimetals represent a distinct category of topological materials wherein the low-energy excitations appear as the long-sought Weyl fermions. Exotic transport and optical properties are expected because of the chiral anomaly and linear energy-momentum dispersion. While three-dimensional Weyl semimetals have been successfully realized, the quest for their two-dimensional (2D) counterparts is ongoing. Here, we report the realization of 2D Weyl fermions in monolayer PtTe$_{1.75}$, which has strong spin-orbit coupling and lacks inversion symmetry, by combined angle-resolved photoemission spectroscopy, scanning tunneling microscopy, second harmonic generation, X-ray photoelectron spectroscopy measurements, and first-principles calculations. The giant Rashba splitting and band inversion lead to the emergence of three pairs of critical Weyl cones. Moreover, monolayer PtTe$_{1.75}$ exhibits excellent chemical stability in ambient conditions, which is critical for future device applications. The discovery of 2D Weyl fermions in monolayer PtTe$_{1.75}$ opens up new possibilities for designing and fabricating novel spintronic devices., Comment: Nano Letters, In Press

Kagome superconductor CsV3Sb5, which exhibits intertwined unconventional charge density wave (CDW) and superconductivity, has garnered significant attention recently. Despite extensive static studies, the nature of these exotic electronic orders remains elusive. In this study, we investigate the non-equilibrium electronic structure of CsV3Sb5 via time- and angle-resolved photoemission spectroscopy. Our results reveal that upon laser excitation, the van Hove singularities immediately shift towards the Fermi level and subsequently oscillate in sync with a 1.3 THz coherent phonon mode. By analyzing the coherent intensity oscillations in the energy-momentum (E-k) map, we find that this coherent phonon is strongly coupled with electronic bands from both Sb and V orbitals. While typically observable only in the CDW state, remarkably, we find that the 1.3-THz coherent phonon mode can be persistently excited at temperatures above T_CDW, suggesting the potential existence of fluctuated CDW in CsV3Sb5. These findings enhance our understanding of the unconventional CDW control of kagome superconductivity., Comment: 11 pages, 5 figures

Nonvolatile optical manipulation of material properties on demand is a highly sought-after feature in the advancement of future optoelectronic applications. While the discovery of such metastable transition in various materials holds good promise for achieving this goal, their practical implementation is still in the nascent stage. Here, we unravel the nature of the ultrafast laser-induced hidden state in 1T-TaS2 by systematically characterizing the electronic structure evolution throughout the reversible transition cycle. We identify it as a mixed-stacking state involving two similarly low-energy interlayer orders, which is manifested as the charge density wave phase disruption. Furthermore, our comparative experiments utilizing the single-pulse writing, pulse-train erasing and pulse-pair control explicitly reveal the distinct mechanism of the bidirectional transformations -- the ultrafast formation of the hidden state is initiated by a coherent phonon which triggers a competition of interlayer stacking orders, while its recovery to the initial state is governed by the progressive domain coarsening. Our work highlights the deterministic role of the competing interlayer orders in the nonvolatile phase transition in the layered material 1T-TaS2, and promises the coherent control of the phase transition and switching speed. More importantly, these results establish all-optical engineering of stacking orders in low-dimensional materials as a viable strategy for achieving desirable nonvolatile electronic devices.

Coexisting orders are key features of strongly correlated materials and underlie many intriguing phenomena from unconventional superconductivity to topological orders. Here, we report the coexistence of two interacting charge-density-wave (CDW) orders in EuTe4, a layered crystal that has drawn considerable attention owing to its anomalous thermal hysteresis and a semiconducting CDW state despite the absence of perfect FS nesting. By accessing unoccupied conduction bands with time- and angle-resolved photoemission measurements, we find that mono- and bi-layers of Te in the unit cell host different CDWs that are associated with distinct energy gaps. The two gaps display dichotomous evolutions following photoexcitation, where the larger bilayer CDW gap exhibits less renormalization and faster recovery. Surprisingly, the CDW in the Te monolayer displays an additional momentum-dependent gap renormalization that cannot be captured by density-functional theory calculations. This phenomenon is attributed to interlayer interactions between the two CDW orders, which account for the semiconducting nature of the equilibrium state. Our findings not only offer microscopic insights into the correlated ground state of EuTe4 but also provide a general non-equilibrium approach to understand coexisting, layer-dependent orders in a complex system., Comment: To appear in PRL

This study introduces a novel AI force field, namely graph-based pre-trained transformer force field (GPTFF), which can simulate arbitrary inorganic systems with good precision and generalizability. Harnessing a large trove of the data and the attention mechanism of transformer algorithms, the model can accurately predict energy, atomic forces, and stress with Mean Absolute Error (MAE) values of 32 meV/atom, 71 meV/{\AA}, and 0.365 GPa, respectively. The dataset used to train the model includes 37.8 million single-point energies, 11.7 billion force pairs, and 340.2 million stresses. We also demonstrated that GPTFF can be universally used to simulate various physical systems, such as crystal structure optimization, phase transition simulations, and mass transport.

A close look of Google's GNoME inorganic materials dataset [Nature 624, 80 (2023)], and 11 things you would like to know.

Ferroelectric materials with switchable electric polarization hold great promise for a plethora of emergent applications, such as post-Moore's law nanoelectronics, beyond-Boltzmann transistors, non-volatile memories, and above-bandgap photovoltaic devices. Recent advances have uncovered an exotic sliding ferroelectric mechanism, which endows to design atomically thin ferroelectrics from non-ferroelectric parent monolayers. Although notable progress has been witnessed in understanding its fundamental properties, functional devices based on sliding ferroelectrics, the key touchstone toward applications, remain elusive. Here, we demonstrate the rewritable, non-volatile memory devices at room-temperature utilizing a two-dimensional (2D) sliding ferroelectric semiconductor of rhombohedral-stacked bilayer molybdenum disulfide. The 2D sliding ferroelectric memories (SFeMs) show superior performances with a large memory window of >8V, a high conductance ratio of above 106, a long retention time of >10 years, and a programming endurance greater than 104 cycles. Remarkably, flexible SFeMs are achieved with state-of-the-art performances competitive to their rigid counterparts and maintain their performances post bending over 103 cycles. Furthermore, synapse-specific Hebbian forms of plasticity and image recognition with a high accuracy of 97.81% are demonstrated based on flexible SFeMs. Our work demonstrates the sliding ferroelectric memories and synaptic plasticity on both rigid and flexible substrates, highlighting the great potential of sliding ferroelectrics for emerging technological applications in brain-inspired in-memory computing, edge intelligence and energy-efficient wearable electronics., Comment: 16 pages, 4 figures

We propose a new formalism and an effective computational framework to study self-trapped excitons (STE) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation theory, we are able to obtain the mode- and momentum-resolved exciton-phonon coupling matrix element in a perturbative scheme, and explicitly solve the real space localization of the electron (hole), as well as the lattice distortion. Further, this method allows to compute the STE potential energy surface and evaluate the STE formation energy and Stokes shift. We demonstrate our approach using two-dimensional magnetic semiconductor chromium trihalides and a wide-gap insulator BeO, the latter of which features dark excitons, and make predictions of their Stokes shift and coherent phonon generation which we hope to spark future experiments such as photoluminescence and transient absorption studies., Comment: 7 pages; 3 figures

The charge density wave (CDW) or nematicity has been found to coexist with superconductivity in many systems. It is thus interesting that the superconducting transition temperature $T_c$ in the doped BaNi$_2$As$_2$ system can be enhanced up to six times as the CDW or nematicity in the undoped compound is suppressed. Here we show that the transverse acoustic phonons of Ba$_{1-x}$Sr$_x$Ni$_2$As$_2$ are strongly damped in a wide doping range and over the whole $Q$ range, which excludes its origin from either CDW or nematicity. The damping of TA phonons can be understood as large electron-phonon coupling and possible strong hybridization between acoustic and optical phonons as shown by the first-principle calculations. The superconductivity can be quantitatively reproduced by the change of electron-phonon coupling constant calculated by the McMillan equation in the BCS framework, which suggests that no quantum fluctuations of any order is needed to promote the superconductivity. On the contrary, the change of $T_c$ in this system should be understood as the six-fold suppression of superconductivity in undoped compounds., Comment: 8 pages, 4 figures

Zirconium pentatelluride (ZrTe$_{5}$), a system with a Dirac linear band across the Fermi level and anomalous transport features, has attracted considerable research interest for it is predicted to be located at the boundary between strong and weak topological insulators separated by a topological semimetal phase. However, the experimental verification of the topological phase transition and the topological ground state in ZrTe$_{5}$ is full of controversies, mostly due to the difficulty of precisely capturing the small gap evolution with single-particle band structure measurements. Alternatively, the collective excitations of electric charges, known as plasmons, in Dirac systems exhibiting unique behavior, can well reflect the topological nature of the band structure. Here, using reflective high-resolution electron energy loss spectroscopy (HREELS), we investigate the temperature-dependent collective excitations of ZrTe$_{5}$, and discover that the plasmon energy in ZrTe$_{5}$ is proportional to the $1/3$ power of the carrier density $n$, which is a unique feature of plasmons in three-dimensional Dirac systems. Based on this conclusion, the origin of the resistivity anomaly of ZrTe$_{5}$ can be attributed to the temperature-dependent chemical potential shift in extrinsic Dirac semimetals., Comment: 7 pages, 4 figures

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these chemical processes accurately. However, recent advancements in generative artificial intelligence (GAI), including automated text generation and question-answering systems, coupled with fine-tuning techniques, have facilitated the deployment of large-scale AI models tailored to specific domains. In this study, we harness the power of the LLaMA2-7B model and enhance it through a learning process that incorporates 13,878 pieces of structured material knowledge data. This specialized AI model, named MatChat, focuses on predicting inorganic material synthesis pathways. MatChat exhibits remarkable proficiency in generating and reasoning with knowledge in materials science. Although MatChat requires further refinement to meet the diverse material design needs, this research undeniably highlights its impressive reasoning capabilities and innovative potential in the field of materials science. MatChat is now accessible online and open for use, with both the model and its application framework available as open source. This study establishes a robust foundation for collaborative innovation in the integration of generative AI in materials science.

Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion cathodes, still need to be addressed. To overcome these hurdles, this study explored the potential of a novel class of fluoride-based materials, specifically trigonal-type Na$_2$MM'F$_7$ (M and M' are redox-active metals) belonging to the weberite-type compounds, as promising candidates for Na-ion cathodes. Through a comprehensive assessment utilizing ab initio calculations, twelve prospective compounds were identified, demonstrating high thermodynamic stability, large gravimetric capacities (>170 mAh/g), and low net Na-ion migration barriers (<600 meV). Significantly, ten out of the twelve screened compounds exhibit high specific energies exceeding 580 Wh/kg (approximately equals to the specific energy of LiFePO$_4$), indicating their exceptional electrochemical performance. This study will pave the way for further advancements in fluoride-based electrode materials.

The microscopic arrangement of atoms and molecules is the determining factor in how materials behave and perform. Beyond the long-range periodicity, the local disorder with local structures deviating from the average lattice structure plays a vital role in determining the physical properties of the phonon, electron and spin subsystems in crystalline functional materials. Experimentally characterizing the 3D atomic configuration of such local disorder and correlating it with the advanced functions remain a big challenge. Time-domain evolution of the local disorder, either static or dynamical, is lost due to the characterization at equilibrium state with conventional probing techniques. With the combination of femtosecond electron diffraction, structure factor calculation and TDDFT-MD simulation, we exclusively identify the static local disorder and the local anharmonicity of it in thermoelectric SnSe. The ultrafast structural dynamics in time domain reveal a dominant static off-symmetry displacement of Sn (~0.4 angstrom) and the anharmonicity of this local disorder induces an ultrafast atomic displacement within 100 fs after photoexcitation. The microscopic picture of the local anharmonicity indicates a direct and first signature of the THz Einstein oscillators in real space. Therefore, a glass-like thermal transport channel with the local disorder, the Einstein oscillators and the local anharmonicity, updates the fundamental insight into the long-debated ultralow thermal conductivity in SnSe. The local disorder over one to a few unit cells is pervasive and indispensable in thermoelectric materials, multiferroic materials and correlated electronic materials. Our method of revealing the 3D local disorder and the local correlated interactions by ultrafast structural dynamics will inspire broad interest in construction of the structure-property relationship in material science.

Let $f:X\to X$ be a non-isomorphic (i.e., $\text{deg } f>1$) surjective endomorphism of a smooth projective threefold $X$. We prove that any birational minimal model program becomes $f$-equivariant after iteration, provided that $f$ is $\delta$-primitive. Here $\delta$-primitive means that there is no $f$-equivariant (after iteration) dominant rational map $\pi:X\dashrightarrow Y$ to a positive lower-dimensional projective variety $Y$ such that the first dynamical degree remains unchanged. This way, we further determine the building blocks of $f$. As the first application, we prove the Kawaguchi-Silverman conjecture for every non-isomorphic surjective endomorphism of a smooth projective threefold. As the second application, we reduce the Zariski dense orbit conjecture for $f$ to a terminal threefold with only $f$-equivariant Fano contractions., Comment: 48 pages, comments are welcome!

Finding viable Kagome lattices is vital for materializing novel phenomena in quantum materials. In this work, we performed element substitutions on CsV3Sb5 with space group P6/mmm, TbMn6Sn6 with space group P6/mmm, and CsV6Sb6 with space group R-3 m, respectively, as the parent compounds. A total of 4158 materials were obtained through element substitutions, and these materials were then calculated via density function theory in high-throughput mode. Afterward, 48 materials were identified with high thermodynamic stability (E_hull<5meV/atom). Furthermore, we compared the thermodynamic stability of three different phases with the same elemental composition and predicted some competing phases that may arise during material synthesis. Finally, by calculating the electronic structures of these materials, we attempted to identify patterns in the electronic structure variations as the elements change. This work provides guidance for discovering promising AM3X5/AM6X6 Kagome materials from a vast phase space.

Acting as a highly nonlinear response to the strong laser field, high harmonic generation (HHG) naturally contains the fingerprints of atomic and electronic properties of materials. Electronic properties of a solid such as band structure and topology can thus be probed, while the phonon dynamics during HHG are often neglected. Here we show that by exploiting the effects of phonon deformation on HHG, the intrinsic phonon information can be deciphered and direct probing of band- and mode-resolved electron-phonon couplings (EPC) of photoexcited materials is possible. Considering HHG spectroscopy can be vacuum free and unrestricted to electron occupation, this work suggests HHG is promising for all-optical characterization of EPC in solids, especially for gapped quantum states or materials under high pressure.

This paper presents the calculation results of electron-phonon interactions within the LuH$_2$, LuH$_3$, and LuN systems under 0 GPa and 10 GPa via density functional theory at the GGA-PBE level. The purpose of this work is to provide useful data that may be of the interests of the superconducting community as it was reported that the Lu-H-N compound is likely to be a room-temperature superconductor under 1 GPa [Nature, 615, 244 (2023)].

Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy landscape of Lu-H-N was derived and utilized to assess the thermodynamic stability of compounds. Results indicate that there are no stable Lu-H-N ternary structures in this system, but metastable ternary structures, such as Lu20H2N17 (C2/m), Lu2H2N (P3-m1), were observed with small Ehull (< 100 meV/atom). Moreover, applying hydrostatic pressure up to 10 GPa causes the energy convex hull of the Lu-H-N to shift its shape and stabilizes binary phases such as LuN9 and Lu10H21. Additionally, interstitial empty sites in LuH2 were noted, which may explain the formation of Lu10H21 and LuH3-xNy. To provide a basis for comparison, X-ray diffraction patterns and electronic structures of some compounds are also presented.

DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal approximations can be corrected without much computational overhead. However, finding appropriate U parameters for a given system is non-trivial and usually requires computationally intensive and cumbersome first-principles calculations. In this Letter, we address this issue by building a machine learning (ML) model to predict material-specific U parameters only from the structural information. An ML model is trained for the Mn-O chemical system by calibrating their DFT+U electronic structures with the hybrid functional results of more than Mn-O 3000 structures. The model allows us to determine a reliable U value (MAE=0.128 eV, R2=0.97) for any given structure at nearly no computational cost; yet the obtained U value is as good as that obtained from the conventional first-principles methods. Further analysis reveals that the U value is primarily determined by the local chemical structure, especially the bond lengths, and this property is well captured by the ML model developed in this work. This concept of the ML U model is universally applicable and can considerably ease the usage of the DFT+U method by providing structure-specific, readily accessible U values.

Time-periodic light field has emerged as a control knob for manipulating quantum states in solid-state materials, cold atoms and photonic systems via hybridization with photon-dressed Floquet states in the strong coupling limit, dubbed as Floquet engineering. Such interaction leads to tailored properties of quantum materials, for example, modifications of the topological properties of Dirac materials and modulation of the optical response. Despite extensive research interests over the past decade, there is no experimental evidence of momentum-resolved Floquet band engineering of semiconductors, which is a crucial step to extend Floquet engineering to a wide range of solid-state materials. Here, based on time- and angle-resolved photoemission spectroscopy measurements, we report experimental signatures of Floquet band engineering in a model semiconductor - black phosphorus. Upon near-resonance pumping at photon energy of 340 to 440 meV, a strong band renormalization is observed near the band edges. In particular, light-induced dynamical gap opening is resolved at the resonance points, which emerges simultaneously with the Floquet sidebands. Moreover, the band renormalization shows a strong selection rule favoring pump polarization along the armchair direction, suggesting pseudospin selectivity for the Floquet band engineering as enforced by the lattice symmetry. Our work demonstrates pseudospin-selective Floquet band engineering in black phosphorus, and provides important guiding principles for Floquet engineering of semiconductors.

The Su-Schrieffer-Heeger (SSH) model in a two-dimensional rectangular lattice features gapless or gapped Dirac cones with topological edge states along specific peripheries. While such a simple model has been recently realized in photonic/acoustic lattices and electric circuits, its material realization in condensed matter systems is still lacking. Here, we study the atomic and electronic structure of a rectangular Si lattice on Ag(001) by angle-resolved photoemission spectroscopy and theoretical calculations. We demonstrate that the Si lattice hosts gapped Dirac cones at the Brillouin zone corners. Our tight-binding analysis reveals that the Dirac bands can be described by a 2D SSH model with anisotropic polarizations. The gap of the Dirac cone is driven by alternative hopping amplitudes in one direction and staggered potential energies in the other one and hosts topological edge states. Our results establish an ideal platform to explore the rich physical properties of the 2D SSH model., Comment: Accepted for publication in Nature Communications

We show that a compact complex manifold $X$ has no non-trivial nef $(1,1)$-classes if there is a non-isomorphic bimeromorphic map $f\colon X\dashrightarrow Y$ isomorphic in codimension $1$ to a compact K\"ahler manifold $Y$ with $h^{1,1}=1$. In particular, there exist infinitely many isomorphic classes of smooth compact Moishezon threefolds with no nef and big $(1,1)$-classes. This contradicts a recent paper (Strongly Jordan property and free actions of non-abelian free groups, Proc. Edinb. Math. Soc., (2022): 1--11)., Comment: 6 pages, comments are welcome!

The shift current effect, in materials lacking inversion symmetry, may potentially allow the performance of photovoltaics to surpass the Shockley-Queisser limit for traditional p-n junction-based photovoltaics. Although the shift-current effect has been studied from first-principles via second-order perturbation theory, an understanding of the dynamics of hot carriers is still lacking. We investigate the dynamics of the shift current in monolayer WS$_{2}$ via real-time propagation time-dependent density functional theory (rt-TDDFT). We find that the shift current can be generated within 10 - 20 fs after turning on the lights and dissipates within approximately a few tens of femtoseconds after turning off the lights. This property can be used for ultrafast photon detection. This work provides an important step toward understanding the dynamics of shift-current effects, which is crucial for device applications.

Understanding the intermolecular interactions and utilize these interactions to effectively control the transport behavior of single molecule is the key step from single molecule device to molecular circuits1-6. Although many single molecule detection techniques are used to detect the molecular interaction at single-molecule level1,4,5,7,8, probing and tuning the intermolecular interaction all by electrical approaches has not been demonstrated. In this work, we successful assemble a double molecule transistor incorporating two manganese phthalocyanine molecules, on which we probe and tune the interaction in situ by implementing electrical manipulation on molecular orbitals using gate voltage. Orbital levels of the two molecules couple to each other and couple to the universal gate differently. Electrostatic interaction is observed when single electron changing in one molecule alters the transport behavior of the other, providing the information about the dynamic process of electron sequent tunneling through a molecule. Orbital hybridization is found when two orbital levels are put into degeneracy under non-equilibrium condition, making the tunneling electrons no longer localized to a specific molecule but shared by two molecules, offering a new mechanism to control charge transfer between non-covalent molecules. Current work offer a forelook into working principles of functional electrical unit based on single molecules., Comment: 9 pages, 3 figures

The Mott insulator provides an excellent foundation for exploring a wide range of strongly correlated physical phenomena, such as high-temperature superconductivity, quantum spin liquid, and colossal magnetoresistance. A Mott insulator with the simplest degree of freedom is an ideal and highly desirable system for studying the fundamental physics of Mottness. In this study, we have unambiguously identified such an anticipated Mott insulator in a van der Waals layered compound Nb3Cl8. In the high-temperature phase, where interlayer coupling is negligible, density functional theory calculations for the monolayer of Nb3Cl8 suggest a half-filled flat band at the Fermi level, whereas angle-resolved photoemission spectroscopy experiments observe a large gap. This observation is perfectly reproduced by dynamical mean-field theory calculations considering strong electron correlations, indicating a correlation-driven Mott insulator state. Since this half-filled band derived from a single 2a1 orbital is isolated from all other bands, the monolayer of Nb3Cl8 is an ideal realization of the celebrated single-band Hubbard model. Upon decreasing the temperature, the bulk system undergoes a phase transition, where structural changes significantly enhance the interlayer coupling. This results in a bonding-antibonding splitting in the Hubbard bands, while the Mott gap remains dominant. Our discovery provides a simple and seminal model system for investigating Mott physics and other emerging correlated states., Comment: 23 pages, 4 figures, and the Supplemental Material

Let $X$ be a normal projective variety admitting a polarized endomorphism $f$, i.e., $f^*H\sim qH$ for some ample divisor $H$ and integer $q>1$. It was conjectured by Broustet and Gongyo that $X$ is of Calabi-Yau type, i.e., $(X,\Delta)$ is lc for some effective $\mathbb{Q}$-divisor such that $K_X+\Delta\sim_{\mathbb{Q}} 0$. In this paper, we establish a general guideline based on the equivariant minimal model program and the canonical bundle formula. In this way, we prove the conjecture when $X$ is a smooth projective threefold., Comment: 15 pages, minor revision

Finding viable superconducting materials is of interest to the physics community as the superconductors are the playground to manifest many appealing quantum phenomena. This work exemplifies an end-to-end materials discovery towards novel MgB2-like superconductors, starting from the data-driven compound screening all the way to the experimental materialization. In addition to the known superconducting compounds, CaB2 (Tc = 9.4 ~ 28.6 K), SrGa2 (Tc = 0.1 ~ 2.4 K), BaGa2 (Tc = 0.3 ~ 3.3 K), BaAu2 (Tc = 0.0 ~ 0.5 K), and LaCu2 (Tc = 0.1 ~ 2.2 K) are newly discovered, out of ~182,000 starting structures, to be the most promising superconducting compounds that share similar atomic structures with MgB2. Moreover, BaGa2 is experimentally synthesized and measured to confirm that the compound is a BCS superconductor with Tc = 0.36 K, in good agreement with our theoretical predictions. This work provides a "once and for all" study for the MgB2-like superconductors and showcases that it is feasible to discover new materials via a data-driven approach.

CsV3Sb5 kagome lattice holds the promise for manifesting electron correlation, topology and superconducting. However, by far only three CsV3Sb5-like kagome materials have been experimentally spotted. In this work, we enlarge this family of materials to 1386 compounds via element species substitution, and the further screening process suggests that 28 promising candidates have superior thermodynamic stability, hence they are highly likely to be synthesized. Moreover, these compounds possess several identical electronic structures, and can be categorized into five non-magnetic and three magnetic groups accordingly. It is our hope that this work can greatly expand the viable phase space of the CsV3Sb5-like materials for investigating or tuning the novel quantum phenomena in kagome lattice.

The interlayer hybridization (IH) of van der Waals (vdW) materials is thought to be mostly associated with the unignorable interlayer overlaps of wavefunctions ($t$) in real space. Here, we develop a more fundamental understanding of IH by introducing a new physical quantity, the IH admixture ratio ${\alpha}$. Consequently, an exotic strategy of IH engineering in energy space can be proposed, i.e., instead of changing t as commonly used, ${\alpha}$ can be effectively tuned in energy space by changing the onsite energy difference ($2{\Delta}$) between neighboring-layer states. In practice, this is feasible via reshaping the electrostatic potential of the surface by deposing a dipolar overlayer, e.g., crystalline ice. Our first-principles calculations unveil that IH engineering via adjusting $2{\Delta}$ can greatly tune interlayer optical transitions in transition-metal dichalcogenide bilayers, switch different types of Dirac surface states in Bi$_2$Se$_3$ thin films, and control magnetic phase transition of charge density waves in 1H/1T-TaS$_2$ bilayers, opening new opportunities to govern the fundamental optoelectronic, topological, and magnetic properties of vdW systems beyond the traditional interlayer-distance or twisting engineering., Comment: 12 pages, 4 figures

Let $X$ be a compact complex manifold in Fujiki's class $\mathcal{C}$, i.e., admitting a big $(1,1)$-class $[\alpha]$. Consider $\text{Aut}(X)$ the group of biholomorphic automorphisms and $\text{Aut}_{[\alpha]}(X)$ the subgroup of automorphisms preserving the class $[\alpha]$ via pullback. We show that $X$ admits an $\text{Aut}_{[\alpha]}(X)$-equivariant K\"{a}hler model: there is a bimeromorphic holomorphic map $\sigma \colon \widetilde{X}\to X$ from a K\"{a}hler manifold $\widetilde{X}$ such that $\text{Aut}_{[\alpha]}(X)$ lifts holomorphically via $\sigma$. There are several applications. We show that $\text{Aut}_{[\alpha]}(X)$ is a Lie group with only finitely many components. This generalizes an early result of Lieberman and Fujiki on the K\"{a}hler case. We also show that every torsion subgroup of $\text{Aut}(X)$ is almost abelian, and $\text{Aut}(X)$ is finite if it is a torsion group., Comment: 14 pages, comments are welcome!