arXiv subjects

Yudi Yang

Publications and source records attributed to Yudi Yang.

10 recordsLinked to original sources

arXiv2026

Emergent Interfacial Magnetism in Epitaxial RuO$_2$

The magnetic ground state of the altermagnet candidate RuO$_2$ remains controversial, with magnetic signatures observed mainly in epitaxial films. Here we show, using first-principles calculations, that magnetism in epitaxial RuO$_2$ can emerge as an interfacial boundary phase at TiO$_2$/RuO$_2$ interfaces. While TiO$_2$-induced epitaxial strain alone does not make (001)-oriented RuO$_2$ magnetic, explicit TiO$_2$/RuO$_2$ interfaces stabilize sizable Ru moments confined to the first few Ru layers. Charge-density and orbital-resolved analyses reveal interfacial electronic reconstruction, and substrate doping provides a route to tune the induced moments. In symmetric TiO$_2$/RuO$_2$/TiO$_2$ heterostructures, the two magnetic interfaces couple through the metallic RuO$_2$ spacer, producing a thickness-dependent alternation between weak-ferromagnetic and compensated altermagnetic states. Our results identify interface engineering as a practical route to stabilize and control fragile magnetism in RuO$_2$.

cond-mat.mtrl-sci↗

arXiv2026

Revisiting Ferroelectricity Beyond Polar Space Groups

Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge in forms far richer than allowed by the conventional symmetry-based paradigm. Fractional quantum ferroelectricity and ionic-conductor ferroelectricity challenge the long-standing association of ferroelectricity exclusively with polar space groups. In this Review, we reconcile these emerging phenomena within the Berry-phase modern theory of polarization. We emphasize that polarization in insulating periodic crystals is not a single-valued vector, but a multivalued lattice quantity defined modulo a polarization quantum. Consequently, nonpolar crystals may possess nonzero formal polarization, and adiabatic paths connecting symmetry-equivalent structures can produce quantized changes in polarization without violating symmetry principles. The symmetry of this multivalued formal polarization is governed by a generalized Neumann principle. We further show that the large polarization changes induced by long-range ion migration in both fractional quantum ferroelectrics and ionic-conductor ferroelectrics can be naturally understood through the topological definition of oxidation state, which links ionic transport to quantized charge transfer and polarization change. We discuss the physical accessibility of these unconventional polarization states, highlighting the roles of switching pathways, boundary conditions, and domain-wall dynamics, particularly in systems such as $\alpha$-In$_2$Se$_3$. Finally, we suggest that the most promising functionality of these materials may lie not in conventional bulk ferroelectric switching, but in the creation and control of charged interfaces and domain walls arising from discontinuities in formal polarization.

cond-mat.mtrl-sci↗

arXiv2026

Electrical Regulation of Transverse Spin Currents in Unconventional Magnetic Ferroeletrics

We identify hexagonal YMnO$_3$ as a material realization of the elusive $\beta$-phase of unconventional magnetism, a noncollinear, noncoplanar antiferromagnetic state defined by intrinsic spin-momentum locking and a topological spin texture. First-principle calculations reveal that this unique electronic structure enables a perpendicular electric field to generate a transverse pure spin current, a response that occurs without requiring relativistic spin-orbit coupling. Symmetry analysis demonstrates that this spin current is intimately related to the material's ferroelectric polarization that breaks the inversion symmetry and is rigorously forbidden at domain walls where electrical polarization vanishes. This provides a blueprint for a non-volatile transistor where a gate voltage switches the spin current conductivity by controlling domain wall density, enabling all-electrical control for energy-efficient antiferromagnetic spintronics.

cond-mat.mtrl-sci↗

arXiv2025

How FinTech affects financial sustainability: Evidence from Chinese commercial banks using a three-stage network DEA-Malmquist model

This paper investigates the impact of financial technology (FinTech) on the financial sustainability (FS) of commercial banks. We employ a three-stage network DEA-Malmquist model to evaluate the FS performance of 104 Chinese commercial banks from 2015 to 2023. A two-way fixed effects model is utilized to examine the effects of FinTech on FS, revealing a significant negative relationship. Further mechanistic analysis indicates that FinTech primarily undermines FS by eroding banks' loan efficiency and profitability. Notably, banks with more patents or listed status demonstrate greater resilience to FinTech disruptions. These findings help banks identify external risks stemming from FinTech development, and by elucidating the mechanisms underlying FS, enhance their capacity to monitor and manage FS in the era of rapid FinTech advancement.

q-fin.GN↗

arXiv2025

Topological Control of Transition Metal Networks for Reversible High-Capacity Li-rich Cathodes

Developing high-energy-density batteries is essential for advancing sustainable energy technologies. However, leading cathode materials such as Li-rich oxides, including Li$_2$MnO$_3$, suffer from capacity loss due to irreversible oxygen release and structural degradation, both consequences of the oxygen redox activity that also enables their high capacity. The atomic-scale mechanisms behind this degradation, and whether it can be made reversible, remain open questions. Here, using submicrosecond-scale molecular dynamics simulations with first-principles accuracy, we directly visualize the entire charge-discharge cycle of Li$_2$MnO$_3$, uncovering the full lifecycle of the O$_2$-filled nanovoids responsible for degradation and identifying the critical size limit for voids to remain fully repairable upon discharge. Our results reveal that the topology of the Mn cation network is the key factor governing void growth, coalescence, and reparability. Based on a structural topology-informed design principle, we computationally develop a novel Li$_2$MnO$_3$ structure featuring a Mn lattice with a Kagome-like pattern, demonstrating full electrochemical reversibility even under extreme 80% delithiation. Our work establishes a new paradigm for designing high-energy cathodes, shifting the focus from mitigating damage to engineering inherent stability through atomic-level topological control of transition metal network.

cond-mat.mtrl-sci↗

arXiv2025

Fragile Unconventional Magnetism in RuO$_2$ by Proximity to Landau-Pomeranchuk Instability

Altermagnetism has attracted considerable attention for its remarkable combination of spin-polarized band structures and zero net magnetization, making it a promising candidate for spintronics applications. We demonstrate that this magnetic phase represents a case of ``unconventional magnetism," first proposed nearly two decades ago by one of the present authors as part of a broader framework for understanding Landau-Pomeranchuk instabilities in the spin channel, driven by many-body interactions. By systematically analyzing the altermagnetism in RuO$_2$ with first-principles calculations, we reconcile conflicting experimental and theoretical reports by attributing it to RuO$_2$'s proximity to a quantum phase transition. We emphasize the critical role of tuning parameters, such as the Hubbard $U$, hole doping, and epitaxial strain, in modulating quasiparticle interactions near the Fermi surface. This work provides fresh insights into the origin and tunability of altermagnetism in RuO$_2$, highlighting its potential as a platform for investigating quantum phase transitions and the broader realm of unconventional magnetism.

cond-mat.mtrl-sci↗

arXiv2024

A DFT+$U$+$V$ study of pristine and oxygen-deficient HfO$_2$ with self-consistent Hubbard parameters

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies, particularly in positively charged states, are suggested to profoundly impact the polymorphism kinetics and phase stability of hafnia, thereby affecting its ferroelectric behavior. The electronic structures of pristine and oxygen-deficient hafnia polymorph have been extensively studied using density functional theory, primarily employing (semi-)local exchange-correlation functionals. However, these methods often underestimate band gaps and may not accurately capture the localized nature of $d$-electrons. In this work, we investigate hafnia in various phases using DFT + $U$ + $V$, with onsite $U$ and intersite $V$ Hubbard parameters computed self-consistently via the pseudohybrid Hubbard density functional, ACBN0, and its extended version eACBN0. We find that the self-consistent DFT + $U$ method provides comparable accuracy to the computationally more expensive Heyd-Scuseria-Ernzerhof (HSE) hybrid density functional in predicting relative thermodynamic stability, band gaps, and density of states. Furthermore, it is a cost-effective approach for estimating the formation energies of oxygen vacancies. Additionally, we demonstrate that environmentally dependent Hubbard parameters serve as useful indicators for analyzing bond strengths and electronic structures in real space.

cond-mat.mtrl-sci↗

arXiv2024

Sliding-Reversible Bandgap Modulation in Irreversible Asymmetric Multilayers

The electronic bandgap of a material is often fixed after fabrication. The capability to realize on-demand and non-volatile control over the bandgap will unlock exciting opportunities for adaptive devices with enhanced functionalities and efficiency. We introduce a general design principle for on-demand and non-volatile control of bandgap values, which utilizes reversible sliding-induced polarization driven by an external electric field to modulate the irreversible background polarization in asymmetric two-dimensional (2D) multilayers. The structural asymmetry can be conveniently achieved in homobilayers of Janus monolayers and heterobilayers of nonpolar monolayers, making the design principle applicable to a broad range of 2D materials. We demonstrate the versatility of this design principle using experimentally synthesized Janus metal dichalcogenide (TMD) multilayers as examples. Our first-principles calculations show that the bandgap modulation can reach up to 0.3 eV and even support a semimetal-to-semiconductor transition. By integrating a ferroelectric monolayer represented by 1T$'''$-MoS$_2$ into a bilayer, we show that the combination of intrinsic ferroelectricity and sliding ferroelectricity leads to multi-bandgap systems coupled to multi-step polarization switching. The sliding-reversible bandgap modulation offers an avenue to dynamically adjust the optical, thermal, and electronic properties of 2D materials through mechanical and electrical stimuli.

cond-mat.mtrl-sci↗

arXiv2023

DPA-2: a large atomic model as a multi-task learner

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of ab initio electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

physics.chem-ph↗

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↗