Zhong-Yi Lu
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View article: InvDesFlow-AL: active learning-based workflow for inverse design of functional materials
InvDesFlow-AL: active learning-based workflow for inverse design of functional materials Open
Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can d…
View article: Hund’s rule coupling and interlayer hybridization of intercalated transition metal dichalcogenides
Hund’s rule coupling and interlayer hybridization of intercalated transition metal dichalcogenides Open
3d-atom intercalated transition metal dichalcogenides (TMDs) exhibit complex magnetic and electronic states due to the interplay between localized and itinerant electrons. Here, we study the electronic structures of Cr1/3NbS2 and Mn1/3NbS2…
View article: Insight into the presence state and stability mechanism of oil in aqueous system during aqueous enzymatic extraction of peanut oil and protein simultaneously
Insight into the presence state and stability mechanism of oil in aqueous system during aqueous enzymatic extraction of peanut oil and protein simultaneously Open
View article: Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective
Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective Open
The recent discovery of high-temperature superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_7$ has spurred intense interest in exploring analogous mechanisms in other transition metal oxides. This raises a pivotal question: can cupr…
View article: Two-dimensional antiferromagnetic Dirac semimetal: Rhombic-MnN4
Two-dimensional antiferromagnetic Dirac semimetal: Rhombic-MnN4 Open
View article: PhysAgent: A Multi-Agent Approach to the Automated Discovery of Physical Laws
PhysAgent: A Multi-Agent Approach to the Automated Discovery of Physical Laws Open
The discovery of physical laws has traditionally relied on human intuition, analytical reasoning, and experimental observation. However, modern physics research is increasingly constrained by challenges such as high specialization, fragmen…
View article: Perovskite-R1: A Domain-Specialized LLM for Intelligent Discovery of Precursor Additives and Experimental Design
Perovskite-R1: A Domain-Specialized LLM for Intelligent Discovery of Precursor Additives and Experimental Design Open
Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, …
View article: Correlated electronic structure of high-temperature superconductor Ba$_2$CuO$_{3+δ}$
Correlated electronic structure of high-temperature superconductor Ba$_2$CuO$_{3+δ}$ Open
Cuprate superconductors have attracted extensive attention due to high critical temperatures. Conventional cuprates typically contain perfect CuO$_2$ planes which are considered as a key factor to superconductivity since the superconductiv…
View article: Phase diagrams and two key factors to superconductivity of Ruddlesden-Popper nickelates
Phase diagrams and two key factors to superconductivity of Ruddlesden-Popper nickelates Open
The discovery of superconductivity in Ruddlesden-Popper (RP) nickelates has drawn great attention. Many works have been done to study the superconductivity as well as to find more superconducting RP nickelates. However, there is a lack of …
View article: Origin of insulating-like behavior of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Bi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Sr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CaCu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mrow><mml:mn>8</mml:mn><mml:mo>+</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> under pressure: A first-principles study
Origin of insulating-like behavior of under pressure: A first-principles study Open
Recent experimental study on Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ superconductors has revealed an unexpected quantum phase transition from superconducting state to insulatinglike state under pressure [Zhou et al., Nat. Phys. 18, 406 (2022)]. To b…
View article: HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction
HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction Open
The discovery of high-temperature superconducting materials holds great significance for human industry and daily life. In recent years, research on predicting superconducting transition temperatures using artificial intelligence~(AI) has …
View article: InvDesFlow-AL: Active Learning-based Workflow for Inverse Design of Functional Materials
InvDesFlow-AL: Active Learning-based Workflow for Inverse Design of Functional Materials Open
Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can d…
View article: Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver
Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver Open
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This ab initio many-body comput…
View article: Ideal Weyl fermions and double Kagome bands in a series of distorted armchair-type all-$\emph{sp}^{2}$ carbon networks
Ideal Weyl fermions and double Kagome bands in a series of distorted armchair-type all-$\emph{sp}^{2}$ carbon networks Open
The study of the Weyl fermions and Kagome bands has recently attracted significant attention in condensed matter physics. However, realizing of perfect Weyl semimetals and double Kagome bands remains challenging. Here, we report a new clas…
View article: Type-II quantum spin Hall insulator
Type-II quantum spin Hall insulator Open
Quantum spin Hall effect is usually realized in two-dimensional materials with time-reversal symmetry, but whether it can be realized without symmetry protection remains unexplored. Here, we propose type-II quantum spin Hall insulator with…
View article: Luttinger compensated bipolarized magnetic semiconductor
Luttinger compensated bipolarized magnetic semiconductor Open
Altermagnetic materials, with real-space antiferromagnetic arrangement and reciprocal-space anisotropic spin splitting, have attracted much attention. However, the spin splitting is small in most altermagnetic materials, which is a disadva…
View article: Generalized Lanczos method for systematic optimization of neural-network quantum states
Generalized Lanczos method for systematic optimization of neural-network quantum states Open
Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on ne…
View article: High-temperature superconductivity in Li$_2$AuH$_6$ mediated by strong electron-phonon coupling under ambient pressure
High-temperature superconductivity in Li$_2$AuH$_6$ mediated by strong electron-phonon coupling under ambient pressure Open
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After p…
View article: Non-Fermi liquid and antiferromagnetic correlations with hole doping in the bilayer two-orbital Hubbard model of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>Ni</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>7</mml:mn></mml:msub></mml:mrow></mml:math> at zero temperature
Non-Fermi liquid and antiferromagnetic correlations with hole doping in the bilayer two-orbital Hubbard model of at zero temperature Open
High-$T_c$ superconductivity (SC) was recently found in the bilayer material La$_3$Ni$_2$O$_7$ (La327) under high pressures. We study the bilayer two-orbital Hubbard model derived from the band structure of the La327. The model is solved b…
View article: Type-II Dirac nodal chain semimetal CrB4
Type-II Dirac nodal chain semimetal CrB4 Open
Dirac nodal line semimetals with topologically protected drumhead surface states have attracted intense theoretical and experimental attention over a decade. However, the study of type-II Dirac nodal line semimetals is rare, especially the…
View article: AI-driven inverse design of materials: Past, present and future
AI-driven inverse design of materials: Past, present and future Open
The discovery of advanced materials is the cornerstone of human technological development and progress. The structures of materials and their corresponding properties are essentially the result of a complex interplay of multiple degrees of…
View article: Tunable surface electron gas and effect of phonons in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Sr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CuO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>: A first-principles study
Tunable surface electron gas and effect of phonons in : A first-principles study Open
While the conducting CuO$_2$ planes in cuprate superconductors have been widely recognized as a crucial component in producing high superconducting $T_\text{c}$, recent experimental and theoretical studies on Ba$_{2-x}$Sr$_x$CuO$_{3+}$$_\d…
View article: $\textit{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
$\textit{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications Open
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive first-princi…
View article: Absence of electron-phonon coupling superconductivity in the bilayer phase of La3Ni2O7 under pressure
Absence of electron-phonon coupling superconductivity in the bilayer phase of La3Ni2O7 under pressure Open
An experimental study found superconductivity in bilayer phase of La3Ni2O7, with the highest superconducting transition temperature (T c ) ∼ 80 K under pressure. Recently, some reports claimed that there exists a competitive monolayer-tril…
View article: Crystal valley Hall effect
Crystal valley Hall effect Open
The time-reversal symmetry is thought to be a necessary condition for realizing valley Hall effect. If the time-reversal symmetry is broken, whether the valley Hall effect can be realized has not been explored. In this letter, based on sym…
View article: Altermagnetic Weyl node-network semimetals protected by spin symmetry
Altermagnetic Weyl node-network semimetals protected by spin symmetry Open
Symmetry protected topology has been studied extensively in the past twenty years, but the topology protected by spin symmetry has just begun to be studied. In this work, based on spin symmetry analysis, we propose that a class of Weyl nod…
View article: InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors
InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors Open
The discovery of new superconducting materials, particularly those exhibiting high critical temperature ($T_c$), has been a vibrant area of study within the field of condensed matter physics. Conventional approaches primarily rely on physi…
View article: DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La$_3$Ni$_2$O$_7$
DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La$_3$Ni$_2$O$_7$ Open
By preforming DFT+DMFT calculations, we systematically investigate the correlated electronic structure in the newly discovered monolayer-trilayer (ML-TL) phase of La$_3$Ni$_2$O$_7$ (1313-La327). Our calculated Fermi surfaces are in good ag…
View article: Bipolarized Weyl semimetals and quantum crystal valley Hall effect in two-dimensional altermagnetic materials
Bipolarized Weyl semimetals and quantum crystal valley Hall effect in two-dimensional altermagnetic materials Open
Magnetism and topology are two major areas of condensed matter physics. The combination of magnetism and topology gives rise to more novel physical effects, which have attracted strongly theoretical and experimental attention. Recently, th…
View article: Green's function Monte Carlo combined with projected entangled pair state approach to the frustrated <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>J</mml:mi><mml:mn>1</mml:mn></mml:msub><mml:mtext>−</mml:mtext><mml:msub><mml:mi>J</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> Heisenberg model
Green's function Monte Carlo combined with projected entangled pair state approach to the frustrated Heisenberg model Open
The tensor network algorithm, a family of prevalent numerical methods for quantum many-body problems, aptly captures the entanglement properties intrinsic to quantum systems, enabling precise representation of quantum states. However, its …