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Predicting superconductivity near 70 K in 1166-type boron-carbon clathrates at ambient pressure

Physical Review B 2024年第5期109卷 054505-054505页

作者： Qingzhuo Duan Lihui Zhan Junyu Shen Xin Zhong Cheng Lu School of Mathematics and Physics China University of Geosciences (Wuhan) Wuhan 430074 China Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 China

The search for a novel superconductor exhibiting a high critical temperature (high Tc) or even near room temperature at an accessible synthetic pressure is a persistent objective for both experimental and theoretical physicists. Here, we conduct a systematic high-throughput structure search on boron-carbon clathrates at ambient pressure and uncover two stable 1166-type superconductors, RbYbB6C6 and RbBaB6C6, both exhibiting maximum Tc∼70 K. The high-Tc superconductivity in 1166-type superconductors is attributed to two key factors: an enhanced density of states at the Fermi level and the strong B-C covalent framework in boron-carbon clathrates, which enhance the electron-phonon coupling and facilitate superconductivity at temperatures near the boiling point of liquid nitrogen. These results provide a significant advancement in understanding the underlying mechanisms of superconductivity in 1166-type boron-carbon based superconductors and offer valuable avenues for the design and synthesis of advanced high-temperature superconductors at ambient conditions.

关键词： Spin-phonon coupling Superconductivity High-temperature superconductors First-principles calculations

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Sodium chloride induced nitrogen salt with cyclo-N5 anions at high pressure

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Physical Review Research 2024年第3期6卷 033213页

作者： Bi Zhang Meiling Xu Yu Xin Shuyi Lin Jian Hao Yanchao Wang Yinwei Li Laboratory of Quantum Functional Materials Design and Application School of Physics and Electronic Engineering Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics Department of Applied Physics The

The energy landscape of sodium chloride-nitrogen mixtures has been comprehensively explored to examine the ability of the formation of unknown compounds under pressures of up to 100 GPa, using swarm-intelligence structure prediction methodology and first-principles calculations. We identified a thermodynamically stable NaN5ClN5 compound containing two cyclo-N5 species under pressures exceeding 53 GPa, representing milder conditions in comparison to those requisite for pure solid nitrogen. In NaN5ClN5, the high electron affinity of the cyclo-N5 motif allows it to oxidize the chlorine atoms, resulting in the formation of two cyclo-N5 anions. Additionally, the weak covalent interactions between Cl and nearby N atoms plays a key role in stabilization of structure. It has been demonstrated that simple NaN5 salt was a suitable precursor for the synthesis of NaN5ClN5 at high pressure. Ab initio molecular dynamics simulations demonstrated the recoverability of NaN5ClN5 as a metastable phase at ambient pressure-temperature conditions. Additionally, NaN5ClN5 exhibits a higher energy density of 3.86 kJ/g and a lower mass density of 1.67 g/cm3 in comparison to metal pentazolate salts, highlighting its potential as a high energy-density material.

关键词： First-principles calculations Energy materials

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Conditional Generative Modeling for Amorphous Multi-Element materials

arXiv

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arXiv 2025年

作者： Li, Honglin Liu, Chuhao Guo, Yongfeng Luo, Xiaoshan Chen, Yijie Liu, Guangsheng Li, Yu Wang, Ruoyu Wang, Zhenyu Wu, Jianzhuo Ma, Cheng Xie, Zhuohang Lv, Jian Ding, Yufei Zhang, Huabin Luo, Jian Zhong, Zhicheng Li, Mufan Wang, Yanchao Li, Wan-Lu Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun China Aiiso Yufeng Li Family Department of Chemical and Nano Engineering University of California La Jolla San DiegoCA United States Institute of Molecular Engineering Plus College of Chemistry Fuzhou University Fuzhou China College of Chemistry and Molecular Engineering Peking University Beijing China School of Physics Nankai University Tianjin China Institute of Modern Physics Fudan University Shanghai China Program in Materials Science and Engineering University of California La Jolla San DiegoCA United States School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China Suzhou Institute for Advanced Research University of Science and Technology of China Suzhou215123 China International Center of Future Science Jilin University Changchun China Department of Computer Science and Engineering University of California La Jolla San DiegoCA United States Center for Renewable Energy and Storage Technologies Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia Suzhou Lab Suzhou215123 China

Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space. Traditional modeling struggles to capture the intricate short-range order that dictates their stability and functionality. We here introduce ApolloX, a pioneering predictive framework for amorphous multi-element materials, establishing a new paradigm by integrating physics-informed generative modeling with particle swarm optimization, using chemical short-range order as an explicit constraint. By systematically navigating the disordered energy landscape, ApolloX enables the targeted design of thermodynamically stable amorphous configurations. It accurately predicts atomic-scale arrangements, including composition-driven metal clustering and amorphization trends, which are well-validated by experiments, while also guiding synthesis by leveraging sluggish diffusion to control elemental distribution and disorder. The resulting structural evolution, governed by composition, directly impacts catalytic performance, leading to improved activity and stability with increasing amorphization. This predictive-experimental synergy transforms the discovery of amorphous materials, unlocking new frontiers in catalysis, energy storage, and functional disordered systems. Copyright © 2025, The Authors. All rights reserved.

关键词： Amorphization

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Pressure-stabilized electride Li10Si with superconducting and superionic behavior

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Physical Review B 2024年第13期110卷 134114页

作者： Qinfang Wang Wenwen Cui Weishuo Xu Kun Gao Jian Hao Jingming Shi Hanyu Liu Yinwei Li Laboratory of Quantum Functional Materials Design and Application School of Physics and Electronic Engineering Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics Shandong Key Laboratory of Optical Communication Science and Technology School of Physical Science & Information Technology of

Electrides have attracted increasing interest due to their diversely physical properties, including low work function, high catalytic activity, as well as potential superconductivity. In this work, using first-principles crystal structure prediction method in combination with first-principles calculations, we uncovered seven thermodynamically stable electrides in the electron-rich Li-Si system at a pressure range of 25–100 GPa, namely C2/cLi5Si, CmcmLi6Si, P21/mLi7Si, ImmaLi7Si, C2/cLi8Si, CmcmLi9Si, and I222Li10Si. Among these predicted structures, five of them are superconductor. In particular, the superconducting critical temperature Tc of I222Li10Si was estimated to be approximately 15 K at 95 GPa. Our in-depth analysis shows that this high superconductivity is attributed to the strong coupling between the Li-p electrons and the Li-dominated phonon softening at low frequencies. Additionally, Li10Si undergoes a phase transition from solid state to superionic state at 60 GPa and 850 K, where Si atoms remain fixed to form the lattice, allowing for the diffusion of Li atoms within the interstitial position. Our results reveal the emergence of two distinct dynamic states of superconducting and superionic in this particular system, and the further experimental studies are thus stimulated.

关键词： Superconductors Density functional calculations Density functional theory First-principles calculations

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Discovery of quasi-six-coordinated layered phase of PBr3 at high temperature and pressure

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Physical Review Research 2023年第3期5卷 033164-033164页

作者： Jinqun Cai Siyu Liu Wencheng Lu Yunqi Ji Kun Hao Xingxing Zhao Ping Ning Guangtao Liu Hongbo Wang Mi Zhou Key Laboratory of Material Simulation Methods & Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China International Center of Future Science Jilin University Changchun 130012 China

Layered trihalides, mainly formed by metal elements and halogens, are promising candidates for spintronic devices and van der Waals heterostructures, but are rarely found in nonmetal halides. Motivated by the purpose of searching for the compelling layered configuration in a covalent system, we performed systemically high-pressure experiments to explore the crystal structures in typical PBr3 with diamond anvil cell technique. At room temperature, PBr3 crystallizes into a molecular crystal with orthorhombic symmetry above 0.9 GPa and is found to persist up to at least 43.9 GPa as confirmed by in situ Raman and x-ray diffraction measurements. Strikingly, a novel layered phase with a space group P21/c is observed at ∼27.0GPa and ∼1800 K, which is characterized by quasi-six-coordination of P atoms with nearby Br atoms. In addition, first-principles calculations indicate that the unusual coordination of the P atom in P21/c phase is highly correlated with the pressure-induced generation of pnictogen bonds. Our current findings not only expand the understanding of the phase diagram of PBr3, but also show an interesting transformation from molecular crystal to an extended layered phase achieved in a broad range of nonmetal trihalides.

关键词： High-pressure studies Crystal structures Layered semiconductors Molecular solids First-principles calculations Optical spectroscopy X-ray diffraction

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Ultrahigh-pressure crystallographic passage towards metallic hydrogen

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Nature 2025年 1-6页

作者： Cheng Ji Bing Li Yongsheng Zhao Yang Gao Junyue Wang Yang Ding Wenge Yang Ho-Kwang Mao Jie Luo Yuan Liu Hanyu Liu Yanming Ma Konstantin Glazyrin Alexander Björling Lucas A. B. Marçal Maik Kahnt Sebastian Kalbfleisch Wenjun Liu Wendy L. Mao Center for High Pressure Science and Technology Advanced Research Beijing People’s Republic of China Shanghai Key Laboratory of Material Frontiers Research in Extreme Environments Shanghai Advanced Research in Physical Sciences Shanghai People’s Republic of China Deutsches Elektronen-Synchrotron Hamburg Germany Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun People’s Republic of China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun People’s Republic of China International Center of Future Science Jilin University Changchun People’s Republic of China MAX IV Laboratory Lund University Lund Sweden Brazilian Synchrotron Light Laboratory Brazilian Center for Research in Energy and Materials Campinas Brazil Advanced Photon Source Argonne National Laboratory Argonne IL USA Department of Earth and Planetary Sciences Stanford University Stanford CA USA Stanford Institute for Materials and Energy Sciences SLAC National Accelerator Laboratory Menlo Park CA USA

The structural evolution of molecular hydrogen H2under multi-megabar compression and its relation to atomic metallic hydrogen is a key unsolved problem in condensed-matter physics. Although dozens of crystal structures have been proposed by theory1,2,3,4, only one, the simple hexagonal-close-packed (hcp) structure of only spherical disordered H2, has been previously confirmed in experiments5. Through advancing nano-focused synchrotron X-ray probes, here we report the observation of the transition fromhcpH2to a post-hcpstructure with a six-fold larger supercell at pressures above 212 GPa, indicating the change of spherical H2to various ordered configurations. Theoretical calculations based on our XRD results found a time-averaged structure model in the space group\(P\bar{6}2c\)with alternating layers of spherically disordered H2and new graphene-like layers consisting of H2trimers (H6) formed by the association of three H2molecules. This supercell has not been reported by any previous theoretical study for the post-hcpphase, but is close to a number of theoretical models with mixed-layer structures. The evidence of a structural transition beyondhcpestablishes the trend of H2molecular association towards polymerization at extreme pressures, giving clues about the nature of the molecular-to-atomic transition of metallic hydrogen. Considering the spectroscopic behaviours that show strong vibrational and bending peaks of H2up to 400 GPa, it would be prudent to speculate the continuation of hydrogen molecular polymerization up to its metallization.

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Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides

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Physical Review B 2024年第6期110卷 064105页

作者： Tingting Gu Wenwen Cui Jian Hao Jingming Shi Artur P. Durajski Hanyu Liu Yinwei Li Laboratory of Quantum Functional Materials Design and Application School of Physics and Electronic Engineering Institute of Physics Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics

Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we investigate the crystal structures and superconductivity of an Ac-B-H system under pressures of 100 and 200 GPa by using an advanced structure method combined with first-principles calculations. As a result, nine stable compounds were identified, where B atoms are bonded with H atoms in the formation with diverse BHx motifs, e.g., methanelike (BH4), polythenelike, (BH2)n, and BH6 octahedron. Among them, seven Ac-B-H compounds were found to become superconductive. In particular, AcBH7 was estimated to have a Tc of 122 K at 70 GPa. Our in-depth analysis reveals that the B-H interactions in the BH6 units play a key role in its high superconductivity and stability at submegabar pressure. Our current results provide a guidance for future experiments to synthesize ternary hydride superconductors with high-Tc at moderate pressure.

关键词： Density of states First-principles calculations Crystal structures High-temperature superconductors Hydrides Superconductivity

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General Theory for Longitudinal Nonreciprocal Charge Transport

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Physical Review Letters 2024年第9期133卷 096802页

作者： Hong Jian Zhao Lingling Tao Yuhao Fu Laurent Bellaiche Yanming Ma Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics School of Physics Smart Ferroic Materials Center Physics Department and Institute for Nanoscience and Engineering Department of Materials Science and Engineering International Center of Future Science State Key Laboratory of Superhard Materials College of Physics

The longitudinal nonreciprocal charge transport (NCT) in crystalline materials is a highly nontrivial phenomenon, motivating the design of next generation two-terminal rectification devices (e.g., semiconductor diodes beyond PN junctions). The practical application of such devices is built upon crystalline materials whose longitudinal NCT occurs at room temperature and under low magnetic field. However, materials of this type are rather rare and elusive, and theory guiding the discovery of these materials is lacking. Here, we develop such a theory within the framework of semiclassical Boltzmann transport theory. By symmetry analysis, we classify the complete 122 magnetic point groups with respect to the longitudinal NCT phenomenon. The symmetry-adapted Hamiltonian analysis further uncovers a previously overlooked mechanism for this phenomenon. Our theory guides the first-principles prediction of longitudinal NCT in multiferroic ϵ−Fe2O3 semiconductor that possibly occurs at room temperature, without the application of external magnetic field. These findings advance our fundamental understandings of longitudinal NCT in crystalline materials, and aid the corresponding materials discoveries.

关键词： Antiferromagnets Multiferroics First-principles calculations k dot p method

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Prediction of enhanced superconductivity in cyclo-H12Bi/Pb involving a resonant hydrogen structure

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Physical Review B 2024年第22期110卷 224507-224507页

作者： Jingkun Yu Xue Yong Hanyu Liu Siyu Lu College of Chemistry and Pingyuan Laboratory Zhengzhou University Zhengzhou 45000 China Department of Electrical Engineering and Electronics University of Liverpool Liverpool United Kingdom Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China

Hydrogen-based compounds demonstrate high-temperature superconductivity under pressure, offering promising avenues for exploring metal hydrides with elevated critical temperatures (Tc), while hydrides comprising H2 molecular units were previously deemed unfavorable. Searching for new forms of hydrogen within metal hydrides promised a route for developing novel high-temperature superconductors. In this study, we utilized the evolutionary algorithm alongside first-principles calculations to investigate the high-pressure crystal structure of the BiHn (n=7−18) system. Notably, we discovered stable cyclo-H12Bi/Pb compounds in which the H12 resembles cyclohexanelike cyclo-H12 rings. These compounds are stable above 180 GPa and exhibit a higher Tc than BiH8 composed of H2 units. In cyclo-H12, the hydrogen has a slightly elongated intramolecular H-H length compared to BiH8, while the intermolecular H-H distance is much shorter than in H cages, forming a resonant structure. The resonance led to in-/out-of-plane vibration modes for the six H2 units in cyclo-H12, forming broad midfrequency vibrational bands and boosting the electron-phonon coupling. These findings highlight the cycloform of hydrogen-based hydrides as promising candidates for high Tc superconductors, propelling further exploration of superconductivity in binary superhydrides with different forms of hydrogen.

关键词： High temperature superconductors

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Sequestration of helium and xenon via iron-halide compounds in early Earth

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Matter and Radiation at Extremes 2024年第3期9卷 83-88页

作者： Jurong Zhang Hanyu Liu Changfeng Chen Yanming Ma Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchun 130012China School of Physics and Electronics Shandong Normal UniversityJinan 250014China International Center of Future Science Jilin UniversityChangchun 130012China Department of Physics and Astronomy University of NevadaLas VegasNevada 89154USA

The terrestrial abundance anomalies of helium and xenon suggest the presence of deep-Earth reservoirs of these elements,which has led to great interest in searching for materials that can host these usually unreactive ***,using an advanced crystal structure search approach in conjunction with first-principles calculations,we show that several Xe/He-bearing iron halides are thermodynamically stable in a broad region of P–T phase space below 60 *** results present a compelling case for sequestration of He and Xe in the early Earth and may suggest their much wider distribution in the present Earth than previously *** findings offer insights into key material-based and physical mechanisms for elucidating major geological phenomena.

关键词： halide searching insight

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