arXiv subjects

Peng-Jie Guo

Publications and source records attributed to Peng-Jie Guo.

At least 37 records · Page 2Linked to original sources

arXiv2025

InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors

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 physical intuition to search for potential superconductors within the existing databases. However, the known materials only scratch the surface of the extensive array of possibilities within the realm of materials. Here, we develop InvDesFlow, an AI search engine that integrates deep model pre-training and fine-tuning techniques, diffusion models, and physics-based approaches (e.g., first-principles electronic structure calculation) for the discovery of high-$T_c$ superconductors. Utilizing InvDesFlow, we have obtained 74 dynamically stable materials with critical temperatures predicted by the AI model to be $T_c \geq$ 15 K based on a very small set of samples. Notably, these materials are not contained in any existing dataset. Furthermore, we analyze trends in our dataset and individual materials including B$_4$CN$_3$ (at 5 GPa) and B$_5$CN$_2$ (at ambient pressure) whose $T_c$s are 24.08 K and 15.93 K, respectively. We demonstrate that AI technique can discover a set of new high-$T_c$ superconductors, outline its potential for accelerating discovery of the materials with targeted properties.

cond-mat.supr-con↗

arXiv2025

AI-accelerated Discovery of Altermagnetic Materials

Altermagnetism, a new magnetic phase, has been theoretically proposed and experimentally verified to be distinct from ferromagnetism and antiferromagnetism. Although altermagnets have been found to possess many exotic physical properties, the limited availability of known altermagnetic materials hinders the study of such properties. Hence, discovering more types of altermagnetic materials with different properties is crucial for a comprehensive understanding of altermagnetism and thus facilitating new applications in the next generation information technologies, e.g., storage devices and high-sensitivity sensors. Since each altermagnetic material has a unique crystal structure, we propose an automated discovery approach empowered by an AI search engine that employs a pre-trained graph neural network to learn the intrinsic features of the material crystal structure, followed by fine-tuning a classifier with limited positive samples to predict the altermagnetism probability of a given material candidate. Finally, we successfully discovered 50 new altermagnetic materials that cover metals, semiconductors, and insulators confirmed by the first-principles electronic structure calculations. The wide range of electronic structural characteristics reveals that various novel physical properties manifest in these newly discovered altermagnetic materials, e.g., anomalous Hall effect, anomalous Kerr effect, and topological property. Noteworthy, we discovered 4 $i$-wave altermagnetic materials for the first time. Overall, the AI search engine performs much better than human experts and suggests a set of new altermagnetic materials with unique properties, outlining its potential for accelerated discovery of the materials with targeted properties.

cond-mat.mtrl-sci↗

arXiv2025

Extremely strong spin-orbit coupling effect in light-element altermagnetic materials

Spin-orbit coupling is a key to realize many novel physical effects in condensed matter physics. Altermagnetic materials possess the duality of real-space antiferromagnetism and reciprocal-space ferromagnetism. It has not been explored that achieving strong spin-orbit coupling effect in light-element altermagnetic materials. In this work, based on symmetry analysis, the first-principles electronic structure calculations plus Dynamical Mean Field Theory, we demonstrate that there is strong spin-orbit coupling effect in light-element altermagnetic materials $\rm NiF_3$ and $\rm FeCO_3$, and then propose a mechanism for realizing such effective spin-orbit coupling. This mechanism reveals the cooperative effect of crystal symmetry, electron occupation, electronegativity, electron correlation, and intrinsic spin-orbit coupling. Our work provides an approach for searching light-element altermagnetic materials with an effective strong spin-orbit coupling.

cond-mat.mtrl-sci↗

arXiv2025

Type-II quantum spin Hall insulator

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 quantized spin Hall conductivity, whose edge states with opposite chirality and polarization, distributed in different Brillouin zone regions, connect the conduction and valence bands at the boundary. Thus, the type-II quantum spin Hall insulator does not require any symmetry protection other than translational symmetry. Then, based on symmetry analysis and the first-principles electronic structure calculations, we demonstrate that type-II quantum spin Hall insulator can be realized in both altermagnetic materials and Luttinger compensated magnetic materials. Furthermore, based on lattice model, we find that as long as $U(1)$ symmetry exists, type-II quantum spin Hall insulator phase can always exist stably. However, if $U(1)$ symmetry is broken, type-II quantum spin Hall insulator phase transforms into an obstructed atomic insulator phase as spin-orbit coupling effect is enhanced. Therefore, our work not only proposes a new mechanism for realizing the quantum spin Hall effect, but also enriches the types of unconventional magnetic topological phases.

cond-mat.mes-hall↗

arXiv2025

Crystal valley Hall effect

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 symmetry analysis and the first-principles electronic structure calculations, we demonstrate that the vally Hall effect without time-reversal symmetry can be realized in two-dimensional altermagnetic materials Fe$_2$WSe$_4$ and Fe$_2$WS$_4$. Due to crystal symmetry required, the vally Hall effect without time-reversal symmetry is called crystal vally Hall effect. In addition, under uniaxial strain, both monolayer Fe$_2$WSe$_4$ and Fe$_2$WS$_4$ can realize piezomagnetic effect. Under biaxial compressive stress, both monolayer Fe$_2$WSe$_4$ and Fe$_2$WS$_4$ will transform from altermagnetic semiconductor phase to bipolarized topological Weyl semimetal phase. Our work not only provides a new direction for exploring the novel valley Hall effect, but also provides a good platform for exploring altermagnetic semiconductors and altermagnetic topological phase transitions.

cond-mat.mtrl-sci↗

arXiv2025

Luttinger compensated bipolarized magnetic semiconductor

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 disadvantage to their application in electronic devices. In this study, based on symmetry analysis and the first-principles electronic structure calculations, we predict for the first time two Luttinger compensated bipolarized magnetic semiconductors Mn(CN)2 and Co(CN)2 with isotropic spin splitting as in the ferromagnetic materials. Our further analysis shows that the Luttinger compensated magnetism here depends not only on spin group symmetry, but also on the crystal field splitting and the number of d-orbital electrons. In addition, the polarized charge density indicates that both Mn(CN)2 and Co(CN)2 have the quasi-symmetry Tτ , resulting from the crystal field splitting and the number of d-orbital electrons. The Luttinger compensated magnetism not only has the zero total magnetic moment as the antiferromagnetism, but also has the isotropic spin splitting as the ferromagnetism, thus our work not only provides theoretical guidance for searching Luttinger compensated magnetic materials with distinctive properties, but also provides a material basis for the application in spintronic devices.

cond-mat.mtrl-sci↗

arXiv2025

AI-driven inverse design of materials: Past, present and future

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 freedom such as lattice, charge, spin, symmetry, and topology. This poses significant challenges for the inverse design methods of materials. Humans have long explored new materials through a large number of experiments and proposed corresponding theoretical systems to predict new material properties and structures. With the improvement of computational power, researchers have gradually developed various electronic structure calculation methods, such as the density functional theory and high-throughput computational methods. Recently, the rapid development of artificial intelligence technology in the field of computer science has enabled the effective characterization of the implicit association between material properties and structures, thus opening up an efficient paradigm for the inverse design of functional materials. A significant progress has been made in inverse design of materials based on generative and discriminative models, attracting widespread attention from researchers. Considering this rapid technological progress, in this survey, we look back on the latest advancements in AI-driven inverse design of materials by introducing the background, key findings, and mainstream technological development routes. In addition, we summarize the remaining issues for future directions. This survey provides the latest overview of AI-driven inverse design of materials, which can serve as a useful resource for researchers.

cond-mat.mtrl-sci↗

arXiv2024

Type-II Dirac nodal chain semimetal CrB4

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 type-II nodal chain semimetals have not been confirmed by experiment due to the lack of ideal material platform. In this study, based on symmetry analysis and the first-principles electronic structure calculations, we predict that CrB4 is an ideal type-II Dirac nodal chain semimetal protected by the mirror symmetry. Moreover, there are two nodal rings protected by both space-inversion and time-reversal symmetries in CrB4. More importantly,in CrB4 the topologically protected drumhead surface states span the entire Brillouin zone at the Fermi level. On the other hand, the electron-hole compensation and the high mobility of Dirac fermions can result in large magnetoresistance effects in CrB4 according to the two-band model.Considering the fact that CrB4 has been synthesized experimentally and the spin-orbit coupling is very weak, CrB4 provides an ideal material platform for studying the exotic properties of type-II Dirac nodal chain semimetals in experiment.

cond-mat.mtrl-sci↗

arXiv2023

Altermagnetic ferroelectric LiFe2F6 and spin-triplet excitonic insulator phase

Altermagnetism is a new magnetic phase with k-dependent spin polarization and may exist in an insulating state with a high Néel temperature. This provides a new opportunity to obtain both spin and electric polarization in one material. Here, based on symmetry analysis and the first-principles electronic structures calculations, we predict that LiFe2F6 is a d-wave altermagnetic and charge-ordering-mediated ferroelectric material. Moreover, the LiFe2F6 transforms into a ferrimagnetic and ferroelectric phase with strong magnetoelectric coupling under biaxial compressive strain. Interestingly, the spins of the valence band and the conduction band are opposite in ferrimagnetic LiFe2F6, which facilitates a simultaneous spin-triplet excitonic insulator phase. More importantly, the spin-triplet excitons with spin 1 and -1 can be switched by electric fields in ferrimagnetic LiFe2F6 due to strong magnetoelectric coupling. Due to the abundance of novel physical properties, LiFe2F6 will certainly attract a wide range of theoretical and experimental interest.

cond-mat.mtrl-sci↗

arXiv2023

Extremely large anomalous Hall conductivity and unusual axial diamagnetism in a quasi-1D Dirac material La$_3$MgBi$_5$

Anomalous Hall effect (AHE), one of the most important electronic transport phenomena, generally appears in ferromagnetic materials but is rare in materials without magnetic elements. Here, we present a study of La$_3$MgBi$_5$, whose band structure carries multitype Dirac fermions. Although magnetic elements are absent in La$_3$MgBi$_5$, clear signals of AHE can be observed. In particular, the anomalous Hall conductivity is extremely large, reaching 42,356 $Ω^{-1}$ cm$^{-1}$ with an anomalous Hall angle of 8.8 %, the largest one that has been observed in the current AHE systems. The AHE is suggested to originate from the combination of skew scattering and Berry curvature. Another unique property discovered in La$_3$MgBi$_5$ is the axial diamagnetism. The diamagnetism is significantly enhanced and dominates the magnetization in the axial directions, which is the result of restricted motion of the Dirac fermion at Fermi level. Our findings not only establish La$_3$MgBi$_5$ as a suitable platform to study AHE and quantum transport, but also indicate the great potential of 315-type Bi-based materials for exploring novel physical properties.

cond-mat.mtrl-sci↗

arXiv2023

Stabilizing a hydrogen-rich superconductor at 1 GPa by the charge-transfer modulated virtual high-pressure effect

Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge. Based on the density-functional theory calculations, we give the first example that the structure of hydride CaBH$_5$ predicted above 280 GPa, can maintain its dynamical stability with pressure down to 1 GPa, by modulating the charge transfer from metal atoms to hydrogen atoms via the replacement of Ca with alkali metal atoms e.g. Cs, in which the [BH$_5$]$^{2-}$ anion shrinks along $c$ axis and expands in the $ab$ plane, experiencing an anisotropic virtual high pressure. This mechanism, namely charge transfer modulated virtual high pressure effect, plays a vital role in enhancing the structural stability and leading to the reemergence of ambient-pressure-forbidden [BH$_5$]$^{2-}$ anion around 1 GPa in CsBH$_5$. Moreover, we find that CsBH$_5$ is a strongly coupled superconductor, with transition temperature as high as 98 K, well above the liquid-nitrogen temperature. Our findings provide a novel mechanism to reduce the critical pressure required by hydrogen-rich compound without changing its crystal structure, and also shed light on searching ambient-pressure high-temperature superconductivity in metal borohydrides.

cond-mat.supr-con↗

arXiv2023

Large intrinsic anomalous Hall effect in both Nb$_{2}$FeB$_{2}$ and Ta$_{2}$FeB$_{2}$ with collinear antiferromagnetism

It is rarely reported that collinear antiferromagnetic (AFM) metals can have anomalous Hall effect (AHE). In this letter, based on symmetry analysis and the first-principles electronic structure calculations, we predict that two existing collinear antiferromagnets Nb$_{2}$FeB$_{2}$ and Ta$_{2}$FeB$_{2}$, whose Néel temperatures are above room temperature, have very large AHE with anomalous Hall conductance (AHC) -100 $Ω^{-1}$ cm$^{-1}$ and $-54Ω^{-1}$ cm$^{-1}$, respectively. We further complete the symmetry resquirements for realizing the AHE in collinear antiferromagnetism.

cond-mat.mtrl-sci↗

arXiv2022

Two-dimensional quadratic double Weyl semimetal

Unconventional Weyl semimetals have attracted intensive research interest in condensed matter physics and materials science, but they are very rare in two dimensions. In this work, based on symmetry analysis and the first-principles electronic structure calculations, we predict that the Si/Bi van der Waals heterostructure is a two-dimensional unconventional quadratic double Weyl semimetal with strong spin-orbit coupling (SOC). Although unprotected by the C3v double group symmetry of the heterostructure, the two-dimensional quadratic double Weyl semimetal is stable for compressive strains up to 6.64%. The system transforms into a trivial semimetal with further increasing strain, where the phase boundary is a two-dimensional triple degenerate semimetal state. Furthermore, the Kane-Mele tight-binding model calculations show that the quadratic double Weyl phase is derived from the competition between the Rashba SOC and the proximity-effect-enhanced intrinsic SOC. On the other hand, by breaking mirror symmetry, the quadratic double Weyl semimetal transforms into a quantum spin Hall insulator as well as a quantum valley Hall insulator phase. Thus, the Si/Bi heterostructure is an excellent platform for studying the exotic physics of two-dimensional double Weyl semimetal and other novel topological phases.

cond-mat.mtrl-sci↗

arXiv2022

Observation of surface superconductivity in a three-dimensional Dirac material

Superconductivity becomes more interesting when it encounters dimensional constraint or topology, because it is of importance for exploring exotic quantum phenomena or developing superconducting electronics. Here we report the coexistence of naturally formed surface superconducting state and three-dimensional topological Dirac state in single crystals of BaMg$_2$Bi$_2$. The electronic structure obtained from the first-principles calculations demonstrates that BaMg$_2$Bi$_2$ is an ideal Dirac material, in which the Dirac point is very close to the Fermi level and no other energy band crosses the Fermi level. Superconductivity up to 4.77 K can be observed under ambient pressure in the measurements of resistivity. The angle dependent magnetoresistance reveals the two-dimensional characteristic of superconductivity, indicating that superconductivity occurs on the surface of the sample and is absent in the bulk state. Our study not only provides BaMg$_2$Bi$_2$ as a suitable platform to study the interplay between superconductivity and topological Dirac state, but also indicates that MgBi-based materials may be a promising system for exploring new superconductors.

cond-mat.supr-con↗

arXiv2022

Quantum Anomalous Hall Effect in Antiferromagnetism

So far, experimentally realized quantum anomalous Hall (QAH) insulators all exhibit ferromagnetic order and the QAH effect only occurs at very low temperatures. On the other hand, up to now the QAH effect in antiferromagnetic (AFM) materials has never been reported. In this letter, we realize the QAH effect by proposing a four-band lattice model with static AFM order, which indicates that the QAH effect can be found in AFM materials. Then, as a prototype, we demonstrate that a monolayer CrO can be switched from an AFM Weyl semimetal to an AFM QAH insulator by applying strain, based on symmetry analysis and the first-principles electronic structure calculations. Our work not only proposes a new scenario to search for QAH insulators in materials, but also reveals a way to considerably increase the critical temperature of the QAH phase.

cond-mat.mtrl-sci↗

arXiv2021

First-principles study on the electron-phonon coupling and magnetoresistance of LaBi under pressure

The extremely large magnetoresistance (XMR) material LaBi was reported to become superconducting under pressure accompanying with suppressed magnetoresistance. However, the underlying mechanism is unclear. By using first-principles electronic structure calculations in combination with a semiclassical model, we have studied the electron-phonon coupling and magnetoresistance of LaBi in the pressure range from 0 to 18 GPa. Our calculations show that LaBi undergoes a structural phase transition from a face-centered cubic lattice to a primitive tetragonal lattice at $\sim$7 GPa, verifying previous experimental results. Meanwhile, LaBi remains topologically nontrivial across the structural transition. Under all pressures that we have studied, the phonon-mediated mechanism based on the weak electron-phonon coupling cannot account for the observed superconductivity in LaBi, and the calculated magnetoresistance for LaBi does not show a suppression. The distinct difference between our calculations and experimental observations suggests either the existence of extra Bi impurities in the real LaBi compound or the possibility of other unknown mechanism.

cond-mat.supr-con↗

arXiv2021

SrPd, a candidate material with extremely large magnetoresistance

The extremely large magnetoresistance (XMR) effect in nonmagnetic semimetals have attracted intensive attention recently. Here we propose an XMR candidate material SrPd based on first-principles electronic structure calculations in combination with a semi-classical model. The calculated carrier densities in SrPd indicate that there is a good electron-hole compensation, while the calculated intrinsic carrier mobilities are as high as 10$^5$ cm$^2$V$^{-1}$s$^{-1}$. There are only two doubly degenerate bands crossing the Fermi level for SrPd, thus a semi-classical two-band model is available for describing its transport properties. Accordingly, the magnetoresistance of SrPd under a magnetic field of $4$ Tesla is predicted to reach ${10^5} \%$ at low temperature. Furthermore, the calculated topological invariant indicates that SrPd is topologically trivial. Our theoretical studies suggest that SrPd can serve as an ideal platform to examine the charge compensation mechanism of the XMR effect.

cond-mat.mtrl-sci↗

arXiv2021

$R$RuB$_{2}$ ($R$=Y, Lu), topological superconductor candidates with hourglass-type Dirac ring

Topological properties and topological superconductivity in real materials have attracted intensive experimental and theoretical attention recently. Based on symmetry analysis and first-principles electronic structure calculations, we predict that $R$RuB$_{2}$ ($R$=Y, Lu) are not only topological superconductor (TSC) candidates, but also own the hybrid hourglass-type Dirac ring which is protected by the nonsymmorphic space group symmetry. Due to the band inversion around the time-reversal invariant $Γ$ point in the Brillouin zone,$R$RuB$_{2}$ also have Dirac topological surface states (TSSs). More importantly, their TSSs on the (010) surface are within the band gap of bulk and cross the Fermi level, which form single Fermi surfaces. Considering the fact that both YRuB$_{2}$ and LuRuB$_{2}$ are superconductors with respective superconducting transition temperatures ($T_c$) of 7.6 K and 10.2 K, the superconducting bulks will likely induce superconductivity in the TSSs via the proximity effect. The ternary borides $R$RuB$_{2}$ may thus provide a very promising platform for studying the properties of topological superconductivity and hourglass fermions in the future experiments.

cond-mat.supr-con↗