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Influence of the topological Lifshitz transition on the superconductivity of the high-pressure electride Li4Pd

Physical Review B 2025年第10期111卷 L100505-L100505页

作者： Zhiyao Guan Tian Cui Da Li State Key Lab of Superhard Materials and Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 People's Republic of China School of Physical Science and Technology Ningbo University Ningbo 315211 People's Republic of China

High-pressure electride (HPE) superconductors often maintain structural symmetry over a wide pressure range, whereas their interstitial anion electrons (IAEs) undergo significant changes in topology and energy levels, potentially resulting in topological Lifshitz transitions in their Fermi surfaces. These Lifshitz transitions can play critical roles in influencing superconducting properties. However, their impact on the superconductivity of HPEs remains largely unexplored. To address this gap, we investigate a novel HPE, Li4Pd, which features distinct Fermi surfaces, including a hole ellipsoid and a warped electron rectangular cylinder. This combination satisfies the conditions for a Kohn anomaly, suggesting that Li4Pd may be a potential HPE superconductor. Our theoretical calculations reveal that under high pressures, the Fermi surface of Li4Pd undergoes a Lifshitz transition that affects the momentum distribution of electrons on the Fermi surface, leading to changes in the energy provided by phonons for forming Cooper pairs. Moreover, this transition modifies the phonon frequencies involved in electron-phonon coupling. The superconducting transition temperature of Li4Pd is calculated to be 34.5 K at 250 GPa, which is comparable to that of Li6P (39.3 K at 270 GPa). Our findings indicate that the formation of closed Fermi surfaces with extended spatial scales is a general feature that could be leveraged to design new classes of high-temperature superconductors among HPEs.

关键词： Fermi surface

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Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations

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Physical Review B 2025年第12期111卷 125133-125133页

作者： Yongshuo Chen Cheng Ma Boning Cui Tian Cui Wenhui Mi Qiang Xu Yanchao Wang Yanming Ma Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China Institute of High Pressure Physics School of Physical Science and Technology Ningbo University Ningbo 315211 China

Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in numerical techniques and using only (semi)local-density-dependent kernels, nonlocal KEDFs still present substantial computational costs in OF-DFT, limiting their application in large-scale material simulations. To address this challenge, we propose an efficient framework for reconstructing nonlocal KEDFs by incorporating the density functional tight-binding approach, in which the energy functionals are simplified through a first-order functional expansion based on the superposition of free-atom electron densities. This strategy allows the computationally expensive nonlocal kinetic energy and potential calculations to be performed only once during the electron density optimization process, significantly reducing computational overhead while maintaining high accuracy. Benchmark tests using advanced nonlocal KEDFs, such as revHC and LDAK-MGPA, on standard structures including Li, Mg, Al, Ga, Si, III-V semiconductors, as well as Mg50 and Si50 clusters, demonstrate that our method achieves orders-of-magnitude improvements in efficiency, providing a cost-effective balance between accuracy and computational speed. Additionally, the reconstructed functionals exhibit improved numerical stability for both bulk and finite systems, paving the way for developing more sophisticated KEDFs for realistic material simulations using OF-DFT.

关键词： Kinetic energy

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Superconductivity of electron-doped chalcohydrides under high pressure

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Physical Review Research 2025年第1期7卷 013049-013049页

作者： Yu Du Zefang Wang Hanyu Liu Guoji Liu Xin Zhong Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China International Center of Future Science Jilin University Changchun 130012 China

As a typical representative of covalent superconductors, SH3 has emerged as a significant milestone in superconductivity history and has greatly sparked interest in compressed hydrogen-rich superconductors. Authors of previous studies on theoretical design of ternary chalcogen-hydrogen compounds (known as chalcohydrides) have mainly focused on intercalating molecular motifs into the interstitial sites of the structural lattice or substituting atoms in the SH3 backbone. Given the low electronegativity and small radius, lithium (Li) is empowered to serve as an excellent electron donor that can effectively turn the crystal structure and modulate the superconducting behavior. Here, we introduce Li into binary chalcohydrides and investigate ternary Li-M-H (M = S, Se, and Te) compounds using the state-of-the-art structure prediction method in conjunction with first-principles calculations. As a result, five stable stoichiometries, including LiSH7, Li2SH6, LiSH, Li2SH, and LiS2H, are identified at 100–200 GPa. Notably, metallic LiSH7 and Li2SH6 exhibit a layered structure where the covalent bond between sulfur and hydrogen breaks up and the hydrogen atoms are released to recombine into molecules confined into the interlayer. Furthermore, our electron-phonon simulations reveal that the estimated superconducting transition temperature (Tc) of Li2SH6 (46 K) is lower than that (77 K) of Li2SeH6 at 200 GPa, which contrasts with the general belief that the light-weight elemental compound (high Debye temperature) has higher superconductivity. Our results offer critical insights into designing high-temperature superconductors with layered structures among multinary hydrides.

关键词： High temperature superconductors

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FF7: A Code Package for High-throughput Calculations and Constructing materials Database

arXiv

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arXiv 2025年

作者： Ma, Tiancheng Zhang, Zihan Wu, Shuting Duan, Defang Cui, Tian Key Laboratory of Material Simulation Methods & Software Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Institute of High Pressure Physics School of Physical Science and Technology Ningbo University Ningbo315211 China

Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However, construction of segmented databases and data reuse in generic databases with uniform parameters still lack easy-to-use code tools. We herein develop a code package named FF7 (Fast Funnel with 7 modules) to provide command-line based interactive interface for performing customized high-throughput calculations and building your own handy databases. Data correlation studies and material property prediction can progress by built-in installation-free artificial neural network module and various post processing functions are also supported by auxiliary module. This paper shows the usage of FF7 code package and demonstrates its usefulness by example of database driven thermodynamic stability high-throughput calculation and machine learning model for predicting the superconducting critical temperature of clathrate hydrides. Copyright © 2025, The Authors. All rights reserved.

关键词： EXAPT (programming language)

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Synthesis of medium-entropy alloy superhydride (La,Y,Ce)H10±x with high-temperature superconductivity under high pressure

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Physical Review B 2025年第2期111卷 024505-024505页

作者： Chuanheng Ma Mi Zhou Jingkai Bi Yuan Ma Dongdong Li Hanyu Liu Guangtao Liu Hongbo Wang Yanming Ma Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 China Institute of Quantum Materials and Physics Henan Academy of Sciences Zhengzhou 450046 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China International Center of Future Science Jilin University Changchun 130012 China

Metal substitutions have been recognized as an efficient approach for exploring unusual superhydrides, aiming to discover configurations with diverse structures and enhanced superconductivity. However, the roles of the metal type and concentration on high-temperature superconducting (high-Tc) hydrides with multiple components remain underexplored in this rapidly advancing domain. In this study, we conducted extensive experiments on the equimolar La-Ce-Y alloy superhydride with the highest configuration entropy among quaternary hydrides under pressure. In situ X-ray diffraction measurements revealed the synthesis of a hexagonal close-packed (hcp) P63/mmc-(La,Ce,Y)H10±x (−0.2

关键词： Entropy

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High-Temperature Phonon-Mediated Superconductivity with T_(c) above 100K in Monolayer Na(BC)_(2) and K(BC)_(2)

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Chinese Physics Letters 2024年第11期41卷 143-153页

作者： Wenxuan Chen Zhengtao Liu Zihao Huo Guiyan Dong Jialiang Cai Defang Duan Key Laboratory of Material Simulation Methods&Software of Ministry of Education and State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun 130012China

Two-dimensional(2D)materials have demonstrated promising prospects owing to their distinctive electronic properties and exceptional mechanical *** them,2D superconductors with T_(c) above the boiling point of liquid nitrogen(77 K)will exhibit tremendous applicable value in the ***,we design two 2D superconductors Na(BC)_(2) and K(BC)_(2) with MgB2-like structures,which are theoretically predicted to host T_(c) as high as 99 and 102 K,*** origin of such high T_(c) is ascribed to the presence of both𝜎-bonding bands and van Hove singularity at the Fermi ***,T_(c) of Na(BC)_(2) is boosted up to 153K with a biaxial strain of 5%,which sets a new record among 2D *** predictions of Na(BC)_(2) and K(BC)_(2) open the door to explore 2D high-temperature superconductors and provide a potential future for developing new applications in 2D materials.

关键词： properties superconductors singularity

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Magnetic control of nonreciprocal charge transport

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Physical Review B 2025年第15期111卷 155411-155411页

作者： Xu Chen Yuhao Fu Xianjie Wang Yu Sui Hong Jian Zhao L. L. Tao School of Physics Harbin Institute of Technology Harbin 150001 China Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 China Heilongjiang Provincial Key Laboratory of Advanced Quantum Functional Materials and Sensor Devices Harbin 150001 China

Nonreciprocal charge transport (NCT) characterized by unequal resistances for opposite current direction enriches the fundamental physics of electron transport and is promising for potential device applications. Here, we report on a study on the magnetic control of the NCT in two-dimensional systems with different types of spin-orbit coupling (SOC). Based on the Boltzmann transport theory, we first study this effect using a general Hamiltonian model and show that the nonlinear conductivity can be efficiently tuned by the exchange field. In particular, the exchange-field orientation dependence of the nonlinear conductivity reveals significantly distinct relations for different SOCs. We further derive the analytical expressions with the weak-field approximation, which are in good accordance with numerical results. Then, we exemplify this phenomenon in the Ag2Te/Cr2O3 surface based on density functional theory calculations. We predict that the nonlinear conductivity in such a system strongly depends on the surface magnetization orientation of the Cr2O3 layer. Those findings also suggest that measuring the NCT as a function of the exchange-field orientation provides a simple electrical means to quantify the SOC type. Our results are expected to provide a valuable insight into the NCT physics and open avenues for future rectifying devices.

关键词： Spin orbit coupling

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Impact of adsorbed molecules on the relative intensity of surface-enhanced Raman scattering

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Physical Review B 2025年第7期111卷 075430-075430页

作者： Hongbo Jing Lei Chen Yue Xin Zhen Gong Ruiqi Xu Chenxi Wan Rui-Qin Zhang Zhigang Wang Institute of Atomic and Molecular Physics Jilin University Changchun 130012 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun 130012 China CAS Engineering Laboratory for Nanozyme Key Laboratory of Biomacromolecules Institute of Biophysics Chinese Academy of Sciences Beijing 100101 China Department of Physics City University of Hong Kong Kowloon 999077 Hong Kong SAR China Institute of Theoretical Chemistry College of Chemistry Jilin University Changchun 130023 China

Surface-enhanced Raman scattering (SERS) enhances molecules' vibrational signals for single-molecule detection which correlates with light-induced polarizability variations. The involved charge-transfer process impacts molecular polarizability, offering efficient modulation methods for SERS. Herein, the effect of ambient molecules (H2O, CO2, and N2) on the SERS spectra of a metal-pyridine (Py) system is explored. It is found that the relative intensity changes differently between vibrational modes when adsorbing different ambient molecules. Especially, CO2 adsorption alters the intensity ratios between ring-breathing and ring-stretching modes in Py molecule. Further polarizability analysis shows that CO2's larger polarizability contribution and adsorption configuration lead to the dominating ring-breathing mode. Additionally, SERS enhancement reduces with increasing ambient molecules, due to weakened electron exchange between Py and metal substrate. This study has the potential to provide an insight into detecting relative intensity changes in SERS and promote the development of related applications.

关键词： Charge transfer

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Signature of superconductivity in pressurized La4Ni3O10-x single crystals grown at ambient pressure

arXiv

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arXiv 2025年

作者： Li, Feiyu Hao, Yinqiao Guo, Ning Zhang, Jian Zheng, Qiang Liu, Guangtao Zhang, Junjie Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun130012 China State Key Laboratory of Crystal Materials Institute of Crystal Materials Shandong University Shandong Jinan250100 China State Key Laboratory of Superhard Materials International Center of Computational Method & Software College of Physics Jilin University Changchun130012 China CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology Beijing100190 China

Nickelates have attracted enormous attention since the discovery of high-temperature superconductivity in La3Ni2O7 under high pressure. However, whether superconducting nickelate single crystals can be prepared at ambient pressure remains elusive. Here we report signature of superconductivity in pressurized La4Ni3O10-x single crystals grown from potassium carbonate flux at ambient pressure. Single crystal X-ray diffraction and scanning transmission electron microscopy investigations revealed high-quality single crystals with perfect stacking of trilayers. Resistivity measurements indicate that the metal-to-metal transition observed at ambient pressure was suppressed under high pressure, and a sharp drop occurred at ~30 K at 77.9 GPa, consistent with superconductivity in pressurized La4Ni3O10 single crystals grown by the floating zone method at an oxygen pressure of >18 bar. Our results not only provide an important path to prepare high-quality nickelate single crystals but also support superconductivity in nickelates under high pressure, promoting more systematic and in-depth research in this compelling field. Copyright © 2025, The Authors. All rights reserved.

关键词： Single crystals

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Observation of molecular and polymeric nitrogen stuffed NaCl ionic layers

arXiv

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arXiv 2025年

作者： Ning, Ping Tian, Yifan Liu, Guangtao Wang, Hongbo Hu, Qingyang Liu, Hanyu Zhou, Mi Ma, Yanming Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun130012 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Center for High Pressure Science and Technology Advanced Research Beijing100094 China International Center of Future Science Jilin University Changchun130012 China

Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional network of strong Na-Cl ionic bonds. Here, we employ first-principles structural searching and synchrotron X-ray diffraction to unravel an unexpected chemical reaction between NaCl and N2 to produce a hybrid salt-NaCl(N2)2, where N2 molecules break the isotropic NaCl structure into two-dimensional layers upon synthesis at 50 GPa. In contrast to the insulating properties of pristine NaCl, the electronic bandgap of the N2-stuffed NaCl narrowed to 1.8 eV, becoming an indirect bandgap semiconductor. Further compression to 130 GPa induced the polymerization of N atoms into zigzag N-chains. Our findings not only demonstrate the possibility of unusual N-chemistry under extreme conditions, but also suggest a feasible approach for the design of layered NaCl frameworks to modulate the polymerization of nitrogen. Copyright © 2025, The Authors. All rights reserved.

关键词： Sodium chloride

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