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Strain-modulated superconductivity of monolayer Tc_(2)B_(2)

Chinese Physics B 2025年第4期34卷 221-227页

作者： Zhengtao Liu Zihan Zhang Hao Song Tian Cui Defang Duan Key Laboratory of Material Simulation Methods&Software of Ministry of Education State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun 130012China Institute of High Pressure Physics School of Physical Science and TechnologyNingbo UniversityNingbo 315211China

Two-dimensional(2D)superconductors have attracted significant research interest due to their promising potential applications in optoelectronic and microelectronic ***,we employ first-principles calculations to predicted a new 2D conventional superconductor,Tc_(2)B_(2),demonstrating its stable structural ***,under biaxial strain,the superconducting transition temperature(T_(c))of Tc_(2)B_(2)demonstrates a significant enhancement,achieving 19.5 K under 3%compressive strain and 9.2 K under 11%tensile *** study reveals that strain-induced modifications in Fermi surface topology significantly enhance the Fermi surface nesting effect,which amplifies electron–phonon coupling interactions and consequently elevates ***,the presence of the Lifshitz transition results in a more pronounced rise in Tc under compressive strain compared to tensile *** insights offer important theoretical guidance for designing 2D superconductors with high-Tc through strain modulation.

关键词： two-dimensional superconductivity strain modulation first-principles calculation

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Boosting crystal structure prediction via symmetry: Condensed-matter physics

Nature Computational Science

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Nature Computational Science 2025年第3期5卷 192-193页

作者： Wang, Yanchao Key Laboratory of Material Simulation Methods and Software of Ministry of Education State Key Laboratory of High Pressure and Superhard Materials College of Physics Jilin University Changchun China

Predicting stable crystal structures for complex systems that involve multiple elements or a large number of atoms presents a formidable challenge in computational materials science. A recent study presents an efficient crystal-structure search method for this task, utilizing symmetry and graph theory. © Springer Nature America, Inc. 2025.

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Prediction of New Functional Fluorooxoborates with Expected Anionic Framework:A Case of CaB_(3)O_(5)F

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Chinese Physics Letters 2025年第3期42卷 85-92页

作者： Ke-Wang Zhang Wen-Qi Jin Ke Li Abudukadi Tudi Lin-Lin Liu Cong-Wei Xie Yu Xie Research Center for Crystal Materials CAS Key Laboratory of Functional Materials and Devices for Special Environmental ConditionsXinjiang Key Laboratory of Functional Crystal MaterialsXinjiang Technical Institute of Physics&ChemistryCASUrumqi 830011China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Key Laboratory of Materials Simulation Methods&Software of Ministry of Education International Center of Future ScienceKey Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education)College of PhysicsJilin UniversityChangchun 130012China

The prediction of new fluorooxoborates as ultraviolet(UV)/deep ultraviolet(DUV)opto-electronic functional materials from a largely unexplored chemical space is a challenging *** has been suggested that the anionic frameworks formed by B–O and B–O–F units significantly determine the physical properties of ***,the rational design of anionic frameworks could facilitate the materials discovery ***,we propose that a candidate anionic framework can be efficiently derived from an existing one by slightly altering its oxygen *** this idea,we hypothesized the existence of a 1D[B_(3)O_(5)F]_(∞)chain from the wellknown 2D[B_(6)O_(9)F_(2_)]_(∞)***,seven CaB_(3)O_(5)F structures with the expected anionic framework were successfully ***-principles calculations show that all these structures have potential in the UV/DUV birefringent or nonlinear optical(NLO)material field,indicating that the 1D[B_(3)O_(5)F]_(∞)chain is indeed a promising anionic framework for achieving UV/DUV birefringent and NLO performance.

关键词： process. borate anionic

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A theoretical and experimental study of deformation mechanism dictated by disclination-dislocation coupling in Mg alloys at different temperatures

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材料科学技术（英文版） 2025年第5期208卷 176-188页

作者： Chunfeng Du Yipeng Gao Yizhen Li Quan Li Min Zha Cheng Wang Hailong Jia Hui-Yuan Wang Key Laboratory of Automobile Materials of Ministry of Education&School of Materials Science and Engineering Nanling CampusJilin UniversityChangchun 130025China Key Laboratory of Automobile Materials of Ministry of Education&School of Materials Science and Engineering Nanling CampusJilin UniversityChangchun 130025China International Center of Future Science Jilin UniversityChangchun 130012China International Center of Future Science Jilin UniversityChangchun 130012China State Key Lab of Superhard Materials and Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchun 130012China Key Laboratory of Automobile Materials of Ministry of Education&School of Materials Science and Engineering Nanling CampusJilin UniversityChangchun 130025China International Center of Future Science Jilin UniversityChangchun 130012China State Key Laboratory of Reliability and Intelligence of Electrical Equipment School of Material Science and EngineeringHebei University of TechnologyTianjin 300130China

Dislocations and disclinations are fundamental topological defects within crystals,which determine the mechanical properties of metals and *** their important roles in multiple physical mecha-nisms,e.g.,dynamic recovery and grain boundary mediated plasticity,the intrinsic coupling and corre-lation between disclinations and dislocations,and their impacts on the deformation behavior of metallic materials still remain obscure,partially due to the lack of a theoretical tool to capture the rotational na-ture of *** using a Lie-algebra-based theoretical framework,we obtain a general equation to quantify the intrinsic coupling of disclinations and *** quasi in-situ electron backscat-ter diffraction characterizations and disclination/dislocation density analyses in Mg alloys,the generation,coevolution and reactions of disclinations and dislocations during dynamic recovery and superplastic de-formation have been quantitatively *** has been demonstrated that the obtained governing equa-tion can capture multiple physical processes associated with mechanical deformation of metals,e.g.,grain rotation and grain boundary migration,at both room temperature and high *** establishing the disclination-dislocation coupling equation within a Lie algebra description,our work provides new insights for exploring the coevolution and reaction of disclinations/dislocations,with profound implica-tions for elucidating the microstructure-property relationship and underlying deformation mechanisms in metallic materials.

关键词： Magnesium alloys Dislocations Grain boundaries Plastic deformation Grain rotation Disclination-dislocation coupling

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Predicted superconductivity above 100 K in electride Li4Rh under high pressure

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Physical Review Research 2025年第1期7卷 L012077-L012077页

作者： Zhiyao Guan Tian Cui Da Li State Key Laboratory of High Pressure and Superhard Materials and Key Laboratory of Material Simulation Methods & 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

Although numerous high-pressure electride (HPE) superconductors have been reported, their superconducting transition temperatures (Tc) are low. No HPE superconductor with a Tc exceeding 100 K has been reported. Herein, we predicted a HPE superconductor, Li4Rh, with a high Tc=108.2 K at 300 GPa, making it the first HPE superconductor with a Tc exceeding 100 K. Li4Rh features strong hybridization between nonnuclear attractors (NNAs) and atoms near the Fermi level and a large, deformed cylindrical Fermi sheet. This Fermi sheet structure induces strong electron-phonon coupling (EPC) and allows a broad range of electrons and phonons with a wide range of q vectors to participate in EPC, resulting in high Tc. Unlike other HPE superconductors, the Tc of Li4Rh does not decrease with decreasing EPC but remains stable because the logarithmic average phonon frequency increases as the EPC strength decreases. This helps maintain Tc with increasing pressure with little fluctuation. The results indicate that HPEs with strong hybridization between NNAs and atoms near the Fermi level and with large and closed Fermi surfaces are more likely to exhibit high Tc, offering deep insights into HPE superconductivity and providing valuable guidance for future research into high-Tc electrides.

关键词： Fermi level

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Leading role of satellite interstitial electrons in superconductivity in ternary superlithide Li14CP

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Matter and Radiation at Extremes 2025年第2期10卷 94-102页

作者： Yan Liu Tian Cui Da Li State Key Laboratory of High Pressure and Superhard Materials and Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University School of Physical Science and Technology Ningbo University

The discovery of pressure-induced superconducting electrides has sparked a intense wave of interest in novel superconductors. However,opinions vary regarding the relationship between non-nuclear attractors（NNAs） and superconductivity, with two opposing views currently represented by the materials Li6P and Li6C. Here, we choose the ternary Li–C–P as a model system and reveal the underlying mechanism by which NNAs contribute to superconductivity. The loosely bound NNAs in the superlithide Li14CP covalently bond with Li and form unique satellite interstitial electrons（SIEs） around Li near the Fermi level, dominating the superconductivity. First-principles calculations show that the SIEs progressively increase in number and couple strongly with phonons at high pressure. Moreover, the Fermi surface nesting associated with SIEs induces phonon softening, further enhancing the electron–phonon coupling and giving the superlithide Li14CP a Tcof 10.6 K at 300 GPa. The leading role of SIEs in superconductivity is a general one and is also relevant to the recently predicted Li6P and Li6C. Our work presented here reshapes the understanding of NNA-dominated superconductivity and holds promise for guiding future discoveries and designs of novel high-temperature superconductors.

关键词： High temperature superconductors

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Modulation of the octahedral structure and potential superconductivity of La_(3)Ni_(2)O_(7)through strain engineering

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Science China(Physics,Mechanics & Astronomy) 2025年第3期68卷 145-152页

作者： Zihao Huo Zhihui Luo Peng Zhang Aiqin Yang Zhengtao Liu Xiangru Tao Zihan Zhang Shumin Guo Qiwen Jiang Wenxuan Chen Dao-Xin Yao Defang Duan Tian Cui Key Laboratory of Material Simulation Methods&Software of Ministry of Education State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun130012China Center for Neutron Science and Technology Guangdong Provincial Key Laboratory of Magnetoelectric Physics and DevicesState Key Laboratory of Optoelectronic Materials and TechnologiesSchool of PhysicsSun Yat-sen UniversityGuangzhou510275China MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic PhysicsSchool of PhysicsXi’an Jiaotong UniversityXi’an710049China Institute of High Pressure Physics School of Physical Science and TechnologyNingbo UniversityNingbo315211China

The recent transport measurements of La_(3)Ni_(2)O_(7)uncovered a“right-triangle”shape of the superconducting dome in the pressure-temperature(P-T)phase *** by this,we perform theoretical first-principles studies of La_(3)Ni_(2)O_(7)with the pressure ranging from 0 to 100 ***,we reveal a pressure dependence of the Ni-d_(z^(2))electron density at the Fermi energy(n_(z)^(E_(F)))that highly coincides with such *** this basis,we further explore the electronic structure under uniaxial *** tracking the stress response of n_(z)^(E_(F)),we propose that superconductivity can be achieved by applying only ~2GPa of compression along the c *** idea is further exemplified from the perspectives of lattice distortion,band structure,Fermi surface and superconducting phase *** also discuss the possible charge modulation under the stress and provide an insight into the relation between nz E Fand the superconducting T_(c)in La_(3)Ni_(2)O_(7)*** study provides new routes to the search of high-T_(c)superconductors in future experiments.

关键词： nickelate superconductors density functional theory strong correlated systems strain engineering

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Electronic structure and carrier mobility of BSb nanotubes

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Chinese Physics B 2025年第3期34卷 183-188页

作者： Lantian Xue Chennan Song Miaomiao Jian Qiang Xu Yuhao Fu Pengyue Gao Yu Xie State Key Laboratory of High Pressure and Superhard Materials College of PhysicsJilin UniversityChangchun 130012China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchun 130012China Key Laboratory of Physics and Technology for Advanced Batteries of Ministry of Education College of PhysicsJilin UniversityChangchun 130012China

High-mobility semiconductor nanotubes have demonstrated great potential for applications in high-speed transistors,single-charge detection,and memory *** we systematically investigated the electronic properties of single-walled boron antimonide(BSb)nanotubes using first-principles *** observed that rolling the hexagonal boron antimonide monolayer into armchair(ANT)and zigzag(ZNT)nanotubes induces compression and wrinkling effects,significantly modifying the band structures and carrier mobilities through band folding andπ^(*)-σ^(*)*** the chiral index increases,the band gap and carrier mobility of ANTs decrease monotonically,where electron mobility consistently exceeds hole *** contrast,ZNTs exhibit a more complex trend:the band gap first increases and then decreases,and the carrier mobility displays oscillatory *** particular,both ANTs and ZNTs could exhibit significantly higher carrier mobilities compared to hexagonal monolayer and zinc-blende BSb,reaching 10^(-3)-10^(-7) cm^(-2)·V^(-1)·s^(-1).Our findings highlight strong curvature-induced modifications in the electronic properties of single-walled BSb nanotubes,demonstrating the latter as a promising candidate for high-performance electronic devices.

关键词： ab initio calculations nanotubes electronic structure carrier mobility

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Data-driven search for high-temperature superconductors in ternary hydrides under pressure

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Physical Review B 2025年第5期111卷 054505-054505页

作者： Bowen Jiang Xiaoshan Luo Ying Sun Xin Zhong Jian Lv Yu Xie Yanming Ma Hanyu Liu 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

Recently, ternary clathrate hydrides have become promising candidates for high-temperature superconductor. However, it is a formidable challenge to effectively hunt high-temperature superconductivity among multinary hydrides due to the expensive computational cost associated with large unit cells and huge stoichiometric choices. Here, we present an efficiently data-driven strategy, including generated clathrate frameworks, the quick estimation of stability for each framework, and superconducting critical temperature (Tc) for each hydride structure, to accelerate the discovery of high-temperature superconducting hydrides. Our strategy was initialized with more than one million input structures via zeolite databases and our generated dataset. As a result, such a strategy hitherto uncovered 14 prototypical hydrogen frameworks for clathrate hydrides, which is 1.5 times greater than the number (9) of previously reported prototypes. Remarkably, 11 ternary clathrate structures were predicted to have Tc's above 250 K at 300 GPa. Further extensive global structure-searching simulations support that Li2NaH17 and ThY2H24 are thermodynamically stable at 220 and 150 GPa, respectively, with Tc's approaching room temperature of 297 and 303 K, which are promising for future synthesis. These results offer a platform to explore high-temperature superconductors via a great number of databases.

关键词： High temperature superconductors

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Satellite interstitial electron induced superconductivity of the electride Sc4H under high pressure

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Physical Review B 2025年第1期111卷 014516-014516页

High-pressure electride (HPE) superconductors are distinguished from other superconductors by non-nuclear attractors (NNAs), which enable a seemingly paradoxical combination of highly localized electride states and robust superconductivity. However, the superconducting mechanism of HPE superconductors remains poorly understood, particularly the role of NNAs in superconductivity. Here, we take metal-rich Sc4H as a model to study the relationship between NNAs and superconductivity in HPEs through using first-principles calculations. We first identify that satellite interstitial electrons (SIEs) of ions, which span bands across the Fermi level and are linked to ions, are active components of NNAs and significantly affect the HPE electron–phonon coupling. The SIE electron density and interaction with neighboring ions are key determinants for adjusting the high superconducting critical temperatures of HPE superconductors. This finding effectively harmonizes the previously perceived contradictory perspectives on the impact of NNAs on the superconductivity of HPEs and deepens the understanding of the superconducting properties of HPE superconductors.

关键词： Electron-phonon interactions

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