arXiv subjects

Shi Liu

Publications and source records attributed to Shi Liu.

At least 73 records · Page 4Linked to original sources

arXiv2024

Giant piezoelectric effects of topological structures in stretched ferroelectric membranes

Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density functional theory (DFT) and deep-learning-assisted molecular dynamics simulations demonstrate that DFT-predicted strain-driven morphotropic phase boundary involving monoclinic phases manifest as diverse domain structures at room temperatures, featuring continuous distributions of dipole orientations and mobile domain walls. Detailed analysis of dynamic structures reveals that the enhanced piezoelectric response observed in stretched PbTiO$_3$ membranes results from small-angle rotations of dipoles at domain walls, distinct from conventional polarization rotation mechanism and adaptive phase theory inferred from static structures. We identify a ferroelectric topological structure, termed "dipole spiral," which exhibits a giant intrinsic piezoelectric response ($>$320 pC/N). This helical structure, possessing a rotational zero-energy mode, unlocks new possibilities for exploring chiral phonon dynamics and dipolar Dzyaloshinskii-Moriya-like interactions.

cond-mat.mtrl-sci↗

arXiv2024

Origin of Interstitial Doping Induced Coercive Field Reduction in Ferroelectric Hafnia

Hafnia-based ferroelectrics hold promise for nonvolatile ferroelectric memory devices. However, the high coercive field required for polarization switching remains a prime obstacle to their practical applications. A notable reduction in coercive field has been achieved in ferroelectric Hf(Zr)$_{1+x}$O$_2$ films with interstitial Hf(Zr) dopants [Science 381, 558 (2023)], suggesting a less-explored strategy for coercive field optimization. Supported by density functional theory calculations, we demonstrate the $Pca2_1$ phase, with a moderate concentration of interstitial Hf dopants, serves as a minimal model to explain the experimental observations, rather than the originally assumed rhombohedral phase. Large-scale deep potential molecular dynamics simulations suggest that interstitial defects promote the polarization reversal by facilitating $Pbcn$-like mobile 180$^\circ$ domain walls. A simple pre-poling treatment could reduce the switching field to less than 1 MV/cm and enable switching on a subnanosecond timescale. High-throughput calculations reveal a negative correlation between the switching barrier and dopant size and identify a few promising interstitial dopants for coercive field reduction.

cond-mat.mtrl-sci↗

arXiv2024

DRust: Language-Guided Distributed Shared Memory with Fine Granularity, Full Transparency, and Ultra Efficiency

Despite being a powerful concept, distributed shared memory (DSM) has not been made practical due to the extensive synchronization needed between servers to implement memory coherence. This paper shows a practical DSM implementation based on the insight that the ownership model embedded in programming languages such as Rust automatically constrains the order of read and write, providing opportunities for significantly simplifying the coherence implementation if the ownership semantics can be exposed to and leveraged by the runtime. This paper discusses the design and implementation of DistR, a Rust-based DSM system that outperforms the two state-of-the-art DSM systems GAM and Grappa by up to 2.64x and 29.16x in throughput, and scales much better with the number of servers.

cs.DC↗

arXiv2024

A Tale of Two Paths: Toward a Hybrid Data Plane for Efficient Far-Memory Applications

With rapid advances in network hardware, far memory has gained a great deal of traction due to its ability to break the memory capacity wall. Existing far memory systems fall into one of two data paths: one that uses the kernel's paging system to transparently access far memory at the page granularity, and a second that bypasses the kernel, fetching data at the object granularity. While it is generally believed that object fetching outperforms paging due to its fine-grained access, it requires significantly more compute resources to run object-level LRU and eviction. We built Atlas, a hybrid data plane enabled by a runtime-kernel co-design that simultaneously enables accesses via these two data paths to provide high efficiency for real-world applications. Atlas uses always-on profiling to continuously measure page locality. For workloads already with good locality, paging is used to fetch data, whereas for those without, object fetching is employed. Object fetching moves objects that are accessed close in time to contiguous local space, dynamically improving locality and making the execution increasingly amenable to paging, which is much more resource-efficient. Our evaluation shows that Atlas improves the throughput (e.g., by 1.5x and 3.2x) and reduces the tail latency (e.g., by one and two orders of magnitude) when using remote memory, compared with AIFM and Fastswap, the state-of-the-art techniques respectively in the two categories.

cs.DC↗

arXiv2024

Progress in Computational Understanding of Ferroelectric Mechanisms in HfO$_2$

Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly simple chemical composition, the ferroelectric physics supported by HfO$_2$ is remarkably complex, arguably rivaling that of perovskite ferroelectrics. Computational investigations, especially those utilizing first-principles density functional theory (DFT), have significantly advanced our understanding of the nature of ferroelectricity in these thin films. In this review, we provide an in-depth discussion of the computational efforts to understand ferroelectric hafnia, comparing various metastable polar phases and examining the critical factors necessary for their stabilization. The intricate nature of HfO$_2$ is intimately related to the complex interplay among diverse structural polymorphs, dopants and their charge-compensating oxygen vacancies, and unconventional switching mechanisms of domains and domain walls, which can sometimes yield conflicting theoretical predictions and theoretical-experimental discrepancies. We also discuss opportunities enabled by machine-learning-assisted molecular dynamics and phase-field simulations to go beyond DFT modeling, probing the dynamical properties of ferroelectric HfO$_2$ and tackling pressing issues such as high coercive fields.

cond-mat.mtrl-sci↗

arXiv2024

Has Anti-corruption Efforts lowered Enterprises Innovation Efficiency? -An Empirical Analysis from China

This study adopts the fixed effects panel model and provincial panel data on anticorruption and the innovation efficiency of high-level technology and new technology enterprises in China from 2005 to 2014, to estimate the effects of the anticorruption movement on the innovation efficiency of enterprises at different corruption levels. The empirical results show that anticorruption is positively correlated with the innovation efficiency of enterprises; however, the correlation is differentiated according to different corruption levels and business natures. At a high level of corruption, anticorruption has positive impacts on enterprises' innovation; at a low level of corruption, it negatively affects innovation efficiency. However, anticorruption has negative effects on the innovation efficiency of state-owned enterprises at both high and low corruption levels; for nonstate-owned enterprises, its effects are positive at a high corruption level and negative at a low corruption level. The effects remain the same across different regions.

econ.GN↗

arXiv2024

Enhanced polarization switching characteristics of HfO2 ultrathin films via acceptor-donor co-doping

In the realm of ferroelectric memories, HfO2-based ferroelectrics stand out because of their exceptional CMOS compatibility and scalability. Nevertheless, their switchable polarization and switching speed are not on par with those of perovskite ferroelectrics. It is widely acknowledged that defects play a crucial role in stabilizing the metastable polar phase of HfO2. Simultaneously, defects also pin the domain walls and impede the switching process, ultimately rendering the sluggish switching of HfO2. Herein, we present an effective strategy involving acceptor-donor co-doping to effectively tackle this dilemma. Remarkably enhanced ferroelectricity and the fastest switching process ever reported among HfO2 polar devices are observed in La3+-Ta5+ co-doped HfO2 ultrathin films. Moreover, robust macro-electrical characteristics of co-doped films persist even at a thickness as low as 3 nm, expanding potential applications of HfO2 in ultrathin devices. Our systematic investigations further demonstrate that synergistic effects of uniform microstructure and smaller switching barrier introduced by co-doping ensure the enhanced ferroelectricity and shortened switching time. The co-doping strategy offers an effective avenue to control the defect state and improve the ferroelectric properties of HfO2 films.

cond-mat.mtrl-sci↗

arXiv2024

Intrinsic ferroelectric switching in two-dimension $α$-In$_2$Se$_3$

Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D ferroelectrics, $α$-In$_2$Se$_3$, known for its electrically addressable vertical polarization has attracted significant interest. However, the understanding of many fundamental characteristics of this material, such as the existence of spontaneous in-plane polarization and switching mechanisms, remains controversial, marked by conflicting experimental and theoretical results. Here, our combined experimental characterizations with piezoresponse force microscope and symmetry analysis conclusively dismiss previous claims of in-plane ferroelectricity in $α$-In$_2$Se$_3$. The processes of vertical polarization switching in monolayer $α$-In$_2$Se$_3$ are explored with deep-learning-assisted large-scale molecular dynamics simulations, revealing atomistic mechanisms fundamentally different from those of bulk ferroelectrics. Despite lacking in-plane effective polarization, 1D domain walls can be moved by both out-of-plane and in-plane fields, exhibiting unusual avalanche dynamics characterized by abrupt, intermittent moving patterns. The propagating velocity at various temperatures, field orientations, and strengths can be statistically described with a universal creep equation, featuring a dynamical exponent of 2 that is distinct from all known values for elastic interfaces moving in disordered media. This work rectifies a long-held misunderstanding regarding the in-plane ferroelectricity of $α$-In$_2$Se$_3$, and the quantitative characterizations of domain wall velocity will hold broad implications for both the fundamental understanding and technological applications of 2D ferroelectrics.

cond-mat.mtrl-sci↗

arXiv2024

Oxygen-vacancy Mediated Deterministic Domain Distribution at the Onset of Ferroelectricity

Ferroelectric domains are mesoscale structures that mediate between synchronized atomic-scale ion displacements and switchable macroscopic polarization. Here, we evaluated the randomness of the domain distribution at the onset of ferroelectricity. First-principle calculations combined with atomic-scale imaging demonstrate that oxygen vacancies that serve as pinning sites for the ferroic domain walls remain immobile above the Curie temperature. Thus, upon cooling to a ferroelectric state, these oxygen vacancies dictate reproducible domain-wall patterning. Domain-scale imaging with variable-temperature piezoresponse force microscopy confirmed the memory effect, questioning the spontaneity of domain distribution under thermotropic transitions.

cond-mat.mtrl-sci↗

arXiv2023

Switchable band topology and geometric current in sliding bilayer elemental ferroelectric

We demonstrate that sliding motion between two layers of the newly discovered ferroelectric and topologically trivial bismuth (Bi) monolayer [Nature 617, 67 (2023)] can induce a sequence of topological phase transitions, alternating between trivial and nontrivial states. Interestingly, a lateral shift, even when preserving spatial symmetry, can still switch the quantum spin Hall state on and off. The substantial band-gap modulation and band inversion due to interlayer sliding arise primarily from the intralayer in-plane charge transfer processes involving Bi atoms at the outermost atomic layers, rather than the interlayer charge redistribution. We map out the topological phase diagram and the geometric Berry curvature-dipole induced nonlinear anomalous Hall response resulting from sliding, highlighting the potential for robust mechanical control over the edge current and the Hall current. Bilayer configurations that are $\mathbb{Z}_2$ nontrivial can produce drastically different transverse currents orthogonal to the external electric field. This occurs because both the direction and magnitude of the Berry curvature dipole at the Fermi level depend sensitively on the sliding displacement. Our results suggest that bilayer bismuth could serve as a platform to realize power-efficient ``Berry slidetronics" for topology memory applications.

physics.comp-ph↗

arXiv2023

Competing charge transfer and screening effects in two-dimensional ferroelectric capacitors

Two-dimensional (2D) ferroelectrics offer the potential for ultrathin flexible nanoelectronics, typically utilizing a metal-ferroelectric-metal sandwich structure as the functional unit. Electrodes can either contribute free carriers to screen the depolarization field, enhancing nanoscale ferroelectricity, or they can induce charge doping, disrupting the long-range crystalline order. Here, we explore the dual roles of electrodes in 2D ferroelectric capacitors, supported by extensive first-principles calculations covering a range of electrode work functions. Our results reveal volcano-type relationships between ferroelectric-electrode binding affinity and work function, which are further unified by a quadratic scaling between the binding energy and the transferred interfacial charge. At the monolayer limit, the charge transfer dictates the ferroelectric stability and switching properties. This is a general characteristic confirmed in various 2D ferroelectrics including $α$-In$_2$Se$_3$, CuInP$_2$S$_6$, and SnTe. As the ferroelectric layer's thickness increases, the stability of the capacitor evolves from a charge transfer-dominated to a screening-dominated state. The delicate interplay between these two effects will have important implications for the applications of 2D ferroelectric capacitors.

cond-mat.mtrl-sci↗

arXiv2023

Universal interatomic potential for perovskite oxides

With their celebrated structural and chemical flexibility, perovskite oxides have served as a highly adaptable material platform for exploring emergent phenomena arising from the interplay between different degrees of freedom. Molecular dynamics (MD) simulations leveraging classical force fields, commonly depicted as parameterized analytical functions, have made significant contributions in elucidating the atomistic dynamics and structural properties of crystalline solids including perovskite oxides. However, the force fields currently available for solids are rather specific and offer limited transferability, making it time-consuming to use MD to study new materials systems since a new force field must be parameterized and tested first. The lack of a generalized force field applicable to a broad spectrum of solid materials hinders the facile deployment of MD in computer-aided materials discovery (CAMD). Here, by utilizing a deep-neural network with a self-attention scheme, we have developed a unified force field that enables MD simulations of perovskite oxides involving 14 metal elements and conceivably their solid solutions with arbitrary compositions. Notably, isobaric-isothermal ensemble MD simulations with this model potential accurately predict the experimental phase transition sequences for several markedly different ferroelectric oxides, including a 6-element ternary solid solution, Pb(In$_{1/2}$Nb$_{1/2}$)O$_3$--Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$--PbTiO$_3$. We believe the universal interatomic potential along with the training database, proposed regression tests, and the auto-testing workflow, all released publicly, will pave the way for a systematic improvement and extension of a unified force field for solids, potentially heralding a new era in CAMD.

cond-mat.mtrl-sci↗

arXiv2023

Epitaxial ferroelectric hafnia stabilized by symmetry constraints

Ferroelectric memories experienced a revival in the last decade due to the discovery of ferroelectricity in HfO$_2$-based nanometer-thick thin films. These films exhibit exceptional silicon compatibility, overcoming the scaling and integration obstacles that impeded perovskite ferroelectrics' use in high-density integrated circuits. The exact phase responsible for ferroelectricity in hafnia films remains debated with no single factor identified that could stabilize the ferroelectric phase thermodynamically. Here, supported by density functional theory (DFT) high-throughput (HT) calculations that screen a broad range of epitaxial conditions, we demonstrate conclusively that specific epitaxial conditions achievable with common substrates such as yttria-stabilized zirconia (YSZ) and SrTiO$_3$ can favor the polar Pca2$_1$ phase thermodynamically over other polar phases such as R3m and Pmn2$_1$ and nonpolar P2$_1$/c phase. The substrate's symmetry constraint-induced shear strain is crucial for the preference of Pca2$_1$. The strain-stability phase diagrams resolve experiment-theory discrepancies and can guide the improvement of ferroelectric properties of epitaxial hafnia thin films.

cond-mat.mtrl-sci↗

arXiv2023

Ultrahigh oxygen ion mobility in ferroelectric hafnia

Ferroelectrics and ionic conductors are important functional materials, each supporting a plethora of applications in information and energy technology. The underlying physics governing their functional properties is ionic motion, and yet studies of ferroelectrics and ionic conductors are often considered separate fields. Based on first-principles calculations and deep-learning-assisted large-scale molecular dynamics (MD) simulations, we report ferroelectric-switching-promoted oxygen ion transport in HfO$_2$, a wide-band-gap insulator with both ferroelectricity and ionic conductivity. Applying a unidirectional bias can activate multiple switching pathways in ferroelectric HfO$_2$, leading to polar-antipolar phase cycling that appears to contradict classical electrodynamics. This apparent conflict is resolved by the geometric-quantum-phase nature of electric polarization that carries no definite direction. Our MD simulations demonstrate bias-driven successive ferroelectric transitions facilitate ultrahigh oxygen ion mobility at moderate temperatures, highlighting the potential of combining ferroelectricity and ionic conductivity for the development of advanced materials and technologies.

cond-mat.mtrl-sci↗

arXiv2023

Emergent superconductivity in doped ferroelectric hafnia

Superconductivity and ferroelectricity,representing two distinct forms of ordered states, are typically not found together in the same system, making it even more difficult to create a connection between them. Here, supported by first-principles calculations, we propose that Anderson-Blount's ferroelectric-like metal can be manifested in electron-doped ferroelectric Pca2$_1$ HfO$_2$. In this system, polar phonons and consequently ferroelectricity are not affected by the presence of itinerant electrons. We find that a nonpolar optical phonon, being strongly coupled to doped electrons, can acquire a pronounced electron-phonon coupling strength to activate conventional Bardeen-Cooper-Schrieffer superconductivity. The displacements of polar oxygen atoms in Pca2$_1$ HfO$_2$ create a link between ferroelectricity and superconductivity, enabling a tunable superconducting temperature ranging approximately from 10 to 30 Kelvin. Owing to hafnia's compatibility with silicon, we suggest HfO$_2$-based ferroelectric superconductors present an opportunity to construct high-performing hybrid integrated systems utilizing switchable quantum states.

cond-mat.supr-con↗

arXiv2023

Unconventional ferroelectric domain switching dynamics in CuInP2S6 from first principles

The switching dynamics of ferroelectric materials is a crucial intrinsic property which directly affects the operation and performance of ferroelectric devices. In conventional ferroelectric materials, the typical ferroelectric switching mechanism is governed by a universal process of domain wall motion. However, recent experiments indicate that Van der Waals ferroelectric CuInP2S6 possesses anomalous polarization switching dynamics under an electric field. It is important to understand the switching dynamics, but it remains theoretically unexplored in CuInP2S6 due to the lack of description of its order-disorder phase transition characteristics by density functional theory. Here, we employ a machine-learning potential trained from the first principles density functional theory dataset to conduct the large-scale atomistic simulations of temperature-driven order-disorder ferroelectric phase transition in CuInP2S6. Most importantly, it is found that the electric field-driven polarization switching in CuInP2S6 is mediated by single Cu dipole flip, rather than conventional domain wall motion mechanism. This intrinsic unconventional switching behavior can be attributed to the competition between the energy barrier of domain wall motion and single dipole flip.

cond-mat.mtrl-sci↗

arXiv2023

Shift current response in elemental two-dimensional ferroelectrics

A bulk material without inversion symmetry can generate a direct current under illumination. This interface-free current generation mechanism, referred to as the bulk photovoltaic effect (BPVE), does not rely on $p$-$n$ junctions. Here, we explore the shift current generation, a major mechanism responsible for the BPVE, in single-element two-dimensional (2D) ferroelectrics represented by phosphorene-like monolayers of As, Sb, and Bi. The strong covalency, small band gap, and large joint density of states afforded by these elemental 2D materials give rise to large shift currents, outperforming many state-of-the-art materials. We find that the shift current, due to its topological nature, depends sensitively on the details of the Bloch wave functions. It is crucial to consider the electronic exchange-correlation potential beyond the generalized gradient approximation as well as the spin-orbit interaction in density functional theory calculations to obtain reliable frequency-dependent shift current responses.

cond-mat.mtrl-sci↗

arXiv2023

Towards an Understanding and Explanation for Mixed-Initiative Artificial Scientific Text Detection

Large language models (LLMs) have gained popularity in various fields for their exceptional capability of generating human-like text. Their potential misuse has raised social concerns about plagiarism in academic contexts. However, effective artificial scientific text detection is a non-trivial task due to several challenges, including 1) the lack of a clear understanding of the differences between machine-generated and human-written scientific text, 2) the poor generalization performance of existing methods caused by out-of-distribution issues, and 3) the limited support for human-machine collaboration with sufficient interpretability during the detection process. In this paper, we first identify the critical distinctions between machine-generated and human-written scientific text through a quantitative experiment. Then, we propose a mixed-initiative workflow that combines human experts' prior knowledge with machine intelligence, along with a visual analytics prototype to facilitate efficient and trustworthy scientific text detection. Finally, we demonstrate the effectiveness of our approach through two case studies and a controlled user study with proficient researchers. We also provide design implications for interactive artificial text detection tools in high-stakes decision-making scenarios.

cs.HC↗