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Unveiling the role of high-order anharmonicity in thermal expansion: A first-principles perspective

Chinese physics B 2025年第4期34卷 212-219页

作者： Tianxu Zhang Kun Zhou Yingjian Li Chenhao Yi Muhammad Faizan Yuhao Fu Xinjiang Wang Lijun Zhang State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of the Ministry of Education and College of Materials Science and EngineeringJilin UniversityChangchun 130012China Jiangxi Guanyi Grinding Co. Ltd.Fengxin 330700China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchun 130012China International Center of Computational Method and Software Jilin UniversityChangchun 130012China

Thermal expansion is crucial for various industrial processes and is increasingly the focus of research endeavors aimed at improving material ***,it is the continuous advancements in first-principles calculations that have enabled researchers to understand the microscopic origins of thermal *** this study,we propose a coefficient of thermal expansion(CTE)calculation scheme based on self-consistent phonon theory,incorporating the fourth-order *** selected four structures(Si,CaZrF_(6),SrTiO_(3),NaBr)to investigate high-order anharmonicity’s impact on their CTEs,based on bonding *** results indicate that our method goes beyond the second-order quasi-harmonic approximation and the third-order perturbation theory,aligning closely with experimental ***,we observed that an increase in the ionicity of the structures leads to a more pronounced influence of high-order anharmonicity on CTE,with this effect primarily manifesting in variations of the Grüneisen *** research provides a theoretical foundation for accurately predicting and regulating the thermal expansion behavior of materials.

关键词： high-order anharmonicity Grüneisen parameter thermal expansion first-principles calculations

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Well defined phase boundaries and superconductivity with high T_(c)in PbSe single crystal

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Chinese physics B 2025年第4期34卷 78-84页

作者： Jiawei Hu Yanghao Meng He Zhang Wei Zhong Hang Zhai Xiaohui Yu Binbin Yue Fang Hong Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 10019China Center for High Pressure Science and Technology Advanced Research Beijing 100094China State Key Laboratory of Superhard Materials International Center for Computational Method and Softwareand Jilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy MaterialsJilin UniversityChangchun 130012China Songshan Lake Materials Laboratory Dongguan 523808China

Lead chalcogenides represent a significant class of materials that exhibit intriguing physical phenomena,including remarkable thermoelectric properties and *** this study,we present a comprehensive investigation on the superconductivity of PbSe single crystal under high *** signature of superconducting(SC)transition starts to appear at 7.2 K under 16.5 *** further compression,the SC temperature(T_(c))decreases,and it is reduced to 3.5 K at 45.0 *** negative pressure dependent behavior of T_(c)is consistent with the trend of T_(c)-P relations observed in other lead *** highest T_(c)is 8.0 K observed at 20.5 GPa during decompression process,which is also the highest record among all other PbSe derivatives,such as doped samples,superlattices,and so *** phase boundaries of the structural and electronic transitions are well defined by Raman spectroscopy,and then phase diagrams are plotted for both compression and decompression *** work corrects the previous claim of positive pressure dependence of T_(c)in PbSe and provides clear phase diagrams for intrinsic superconductivity in PbSe under pressure.

关键词： superconductivity high-pressure electrical transport Raman spectroscopy phase diagrams

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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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Anisotropic phonon thermal transport in two-dimensional layered materials

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Frontiers of physics 2023年第4期18卷 217-225页

作者： Yuxin Cai Muhammad Faizan Huimin Mu Yilin Zhang Hongshuai Zou Hong Jian Zhao Yuhao Fu Lijun Zhang State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOEInternational Center of Computational Method and SoftwareSchool of Materials Science and EngineeringJilin UniversityChangchun 130012China State Key Laboratory of Superhard Materials International Center of Computational Method and SoftwareCollege of PhysicsJilin UniversityChangchun 130012China

Two-dimensional layered materials(2DLMs)have attracted growing attention in optoelectronic devices due to their intriguing anisotropic physical *** members of 2DLMs exhibit unique anisotropic electrical,optical,and thermal properties,fundamentally related to their crystal *** them,directional heat transfer plays a vital role in the thermal management of electronic ***,we use density functional theory calculations to investigate the thermal transport properties of representative layered materials:β-InSe,γ-InSe,MoS2,and *** found that the lattice thermal conductivities ofβ-InSe,γ-InSe,MoS_(2),and h-BN display diverse anisotropic behaviors with anisotropy ratios of 10.4,9.4,64.9,and 107.7,*** analysis of the phonon modes further indicates that the phonon group velocity is responsible for the anisotropy of thermal ***,the low lattice thermal conductivity of the layered InSe mainly comes from low phonon group velocity and atomic *** findings provide a fundamental physical understanding of the anisotropic thermal transport in layered *** hope this study could inspire the advancement of 2DLMs thermal management applications in next-generation integrated electronic and optoelectronic devices.

关键词： thermal conductivity two-dimensional layered materials firstprinciples calculation Boltzmann transport theory

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Alloy-induced reduction and anisotropy change of lattice thermal conductivity in Ruddlesden–Popper phase halide perovskites

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Frontiers of physics 2023年第6期18卷 183-191页

作者： Huimin Mu Kun Zhou Fuyu Tian Yansong Zhou Guoqi Zhao Yuhao Fu Lijun Zhang State Key Laboratory of Superhard Materials International Center of Computational Method and SoftwareCollege of PhysicsJilin UniversityChangchun 130012China State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOEInternational Center of Computational Method and SoftwareCollege of Materials Science and EngineeringJilin UniversityChangchun 130012China

The effective modulation of the thermal conductivity of halide perovskites is of great importance in optimizing their optoelectronic device *** on first-principles lattice dynamics calculations,we found that alloying at the B and X sites can significantly modulate the thermal transport properties of 2D Ruddlesden−Popper(RP)phase halide perovskites,achieving a range of lattice thermal conductivity values from the lowest(κ_(c)=0.05 W·m^(−1)·K^(−1)@Cs_(4)AgBiI_(8))to the highest(κ_(a/b)=0.95 W·m^(−1)·K^(−1)@Cs4NaBiCl_(4)I_(4)).Compared with the pure RP-phase halide perovskites and three-dimensional halide perovskite alloys,the two-dimensional halide perovskite introduces more phonon branches through alloying,resulting in stronger phonon branch coupling,which effectively scatters phonons and reduces thermal *** can also dramatically regulate the thermal transport anisotropy of RP-phase halide perovskites,with the anisotropy ratio ranging from 1.22 to ***,analysis of the phonon transport modes in these structures revealed that the lower phonon velocity and shorter phonon lifetime were the main reasons for their low thermal *** work further reduces the lattice thermal conductivity of 2D pure RP-phase halide perovskites by alloying methods and provides a strong support for theoretical guidance by gaining insight into the interesting phonon transport phenomena in these compounds.

关键词： first-principles lattice dynamics calculations Boltzmann transport all-inorganic RP-phase halide perovskite alloys thermal conductivity

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Well defined phase boundaries and superconductivity with high Tc in PbSe single crystal

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Chinese physics B 2025年第04期 88-95页

作者：胡佳玮孟养浩张赫钟韦翟航于晓辉岳彬彬洪芳 Key Laboratory of Materials Physics Institute of Solid State Physics HFIPS Chinese Academy of Sciences University of Science and Technology of China Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences School of Physical Sciences University of Chinese Academy of Sciences Center for High Pressure Science and Technology Advanced Research State Key Laboratory of Superhard Materials International Center for Computational Method and Softwareand Jilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy Materials Jilin University Songshan Lake Materials Laboratory

Lead chalcogenides represent a significant class of materials that exhibit intriguing physical phenomena,including remarkable thermoelectric properties and *** this study,we present a comprehensive investigation on the superconductivity of PbSe single crystal under high *** signature of superconducting（SC） transition starts to appear at 7.2 K under 16.5 *** further compression,the SC temperature（Tc） decreases,and it is reduced to 3.5 K at45.0 *** negative pressure dependent behavior of Tcis consistent with the trend of Tc-P relations observed in other lead *** highest Tcis 8.0 K observed at 20.5 GPa during decompression process,which is also the highest record among all other PbSe derivatives,such as doped samples,superlattices,and so *** phase boundaries of the structural and electronic transitions are well defined by Raman spectroscopy,and then phase diagrams are plotted for both compression and decompression *** work corrects the previous claim of positive pressure dependence of Tcin PbSe and provides clear phase diagrams for intrinsic superconductivity in PbSe under pressure.

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Superior Mechanical Properties of GaAs Driven by Lattice Nanotwinning

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Chinese physics Letters 2021年第4期38卷 81-86页

作者： Zhenjiang Han Han Liu Quan Li Dan Zhou Jian Lv International Center for Computational Physics Method and Software State Key Laboratory of Superhard MaterialsKey Laboratory of Automobile Materials of MOEand Department of Materials ScienceJilin UniversityChangchun 130012China

Gallium arsenide(GaAs),a typical covalent semiconductor,is widely used in the electronic industry,owing to its superior electron transport ***,its brittle nature is a drawback that has so far significantly limited its *** exploration of the structural deformation modes of GaAs under large strain at the atomic level,and the formulation of strategies to enhance its mechanical properties is highly *** stressstrain relations and deformation modes of single-crystal and nanotwinned GaAs under various loading conditions are systematically investigated,using first-principles *** results show that the ideal strengths of nanotwinned GaAs are 14% and 15% higher than that of single-crystal GaAs under pure and indentation shear strains,respectively,without producing a significantly negative effect in terms of its electronic *** enhancement in strength stems from the rearrangement of directional covalent bonds at the twin *** results offer a fundamental understanding of the mechanical properties of single crystal GaAs,and provide insights into the strengthening mechanism of nanotwinned GaAs,which could prove highly beneficial in terms of developing reliable electronic devices.

关键词： Lattice electronic crystal

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Superconducting properties of rare-earth boron hydrides at high pressure studied by first-principles calculations

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Physical Review B 2024年第6期110卷 L060514页

作者： Simin Li Weiguo Sun Hanyu Liu Cheng Lu Feng Peng College of Physics and Electronic Information Institute of High Pressure Physics School of Physical Science and Technology International Center for Computational Method and Software and State Key Lab of Superhard Materials College of Physics School of Mathematics and Physics

It is a long-thought proposal that dense light-element molecular hydrides, such as diborane (B2H6) and methane (CH4), offer an ideal platform to search for phonon-mediated superconductors. However, these hydrides are often unstable under sufficiently high pressure, e.g., B2H6 decomposed into BH and H2 at pressures of above 153 GPa, which are unlikely to exhibit high superconductivity. Here, we find a feasible route to stabilize these light-element molecular hydrides with high superconductivity under high pressure by high-throughput structure searches and first-principles calculations. We uncover a series of stable H-rich rare-earth (R) metal based boron hydrides RB2H10 with polydiborane networks. Strikingly, YB2H10 is predicted to be a high-temperature superconductor with unprecedentedly critical temperature ( Tc ) of up to 93 K under 150 GPa. The present findings open a route to stabilize the unstable diborane by bringing the additional R metals into the lattice under high pressure, as well as tuning the superconductivity among diborane-based hydrides and other similar dense light-element molecular hydrides.

关键词： Pressure effects Structural properties Superconducting phase transition High-temperature superconductors Density functional theory First-principles calculations

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Synthesis and superconductivity in yttrium superhydrides under high pressure

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Chinese physics B 2022年第1期31卷 107-112页

作者： Yingying Wang Kui Wang Yao Sun Liang Ma Yanchao Wang Bo Zou Guangtao Liu Mi Zhou Hongbo Wang State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchun 130012China International Center of Computational Method&Software College of PhysicsJilin UniversityChangchun 130012China International Center of Future Science Jilin UniversityChangchun 130012China

Flourishing rare earth superhydrides are a class of recently discovered materials that exhibit near-room-temperature superconductivity at high pressures,ushering in a new era of superconductivity research at high *** superhydrides drew the most attention among these superhydrides due to their abundance of stoichiometries and excellent ***,we carried out a comprehensive study of yttrium superhydrides in a wide pressure range of 140 GPa-300 *** successfully synthesized a series of superhydrides with the compositions of YH_(4),YH_(6),YH_(7),and YH_(9),and reported superconducting transition temperatures of 82 K at 167 GPa,218 K at 165 GPa,29 K at 162 GPa,and230 K at 300 GPa,respectively,as evidenced by sharp drops in *** structure and superconductivity of YH_(4) were taken as a representative example and were also examined using x-ray diffraction measurements and the superconductivity suppression under external magnetic fields,*** YH_(10),a candidate for room-temperature superconductor,was not synthesized within the study pressure and temperature ranges of up to 300 GPa and 2000 *** current study established a detailed foundation for future research into room-temperature superconductors in polynary yttrium-based superhydrides.

关键词： high pressure superhydride superconductivity

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Discovery of High-Temperature Superconducting Ternary Hydrides via Deep Learning

arXiv

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arXiv 2025年

作者： Wang, Xiaoyang Zhang, Chengqian Wang, Zhenyu Liu, Hanyu Lv, Jian Wang, Han Weinan, E. Ma, Yanming National Key Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China HEDPS CAPT College of Engineering Peking University Beijing100871 China AI for Science Institute Beijing100080 China Center for Machine Learning Research Peking University Beijing100871 China School of Mathematical Sciences Peking University Beijing100871 China

The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant bottleneck for both experimental and theoretical investigations. In this study, we employ the design of high-temperature ternary superhydride superconductors as a representative case to demonstrate how this challenge can be well addressed through a deep-learning-driven theoretical framework. This framework integrates high-throughput crystal structure exploration, physics-informed screening, and accurate prediction of superconducting critical temperatures. Our approach enabled the exploration of approximately 36 million ternary hydride structures across a chemical space of 29 elements, leading to the identification of 144 potential high-Tc superconductors with predicted Tc > 200 K and superior thermodynamic stability at 200 GPa. Among these, 129 compounds spanning 27 novel structural prototypes are reported for the first time, representing a significant expansion of the known structural landscape for hydride superconductors. This work not only greatly expands the known repertoire of high-Tc hydride superconductors but also establishes a scalable and efficient methodology for navigating the complex landscape of multinary hydrides. © 2025, CC BY.

关键词： High temperature superconductors

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