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High-throughput discovery and electron-doping tuning of superconducting ternary lithium borides 认领 引用
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作者 Bohan Cao Xinwei Wang +4 位作者 Yibo Sun Mengxin Yang Defang Duan Fubo Tian Tian Cui 《Chinese Physics B》 SCIE EI CAS CSCD 2026年第3期89-98,共10页
Incorporating another metal into binary metal borides has emerged as a highly effective strategy for optimizing material properties.Herein,using high-throughput calculations,we systematically investigated the structur... Incorporating another metal into binary metal borides has emerged as a highly effective strategy for optimizing material properties.Herein,using high-throughput calculations,we systematically investigated the structural,electronic,and superconducting properties of Fm3m and F43m phases of Li2MB(M=alkaline earth,3d,and 4d metals).Our analysis of 48 Li2MB compounds at 0-60 GPa reveals that four of them are promising superconductors with TC≥10 K.It is further demonstrated that substitution of different M elements serves as an effective strategy for electron doping,enabling precise control of the band structure and density of states near the Fermi level for the F43m phase.This behavior is exemplified in Li2Sc1-xTixB(x=0.05-0.25),which transforms from a semiconductor into a metal and further into a superconductor with increasing Ti doping concentration.For the Fm3m phase,Dirac points near the Fermi level are observed in the M=Sc and Y systems,suggesting unique electronic behavior.Our work provides deep insight into the superconducting mechanisms of lithium-based borides and offers guidance for the targeted design of novel boride superconductors. 展开更多
关键词 high-through calculations borides superconductivity electronic doping
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Pressure-Induced Novel bcc Crystal Structure with High Tc in Nb-Ti System 认领 引用
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作者 Mengxin Yang Jiajin Chen +7 位作者 Bohan Cao Xiaoqian Gai Yugang Su Xinwei Wang Shi Chen Liang Guo Defang Duan Fubo Tian 《Chinese Physics Letters》 SCIE EI CAS CSCD 2025年第6期239-254,共16页
The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb7Ti,which is the only dynamically stab... The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb7Ti,which is the only dynamically stable ordered Nb-Ti compound under ambient pressure.Extensive first-principles calculations have provided insights into the electronic structure,bonding and superconducting properties of Nb7Ti.The superconducting transition temperature(Tc)for Nb7Ti at ambient pressure is estimated within the framework of BCS theory to be about 17.5 K,which is significantly higher—nearly double—that of the widely utilized NbTi alloy.Furthermore,the results unveil that the high Tc is mainly attributed to the unique ordered lattice along with the strong electron-phonon coupling driven by interatomic interactions at mid-frequency and phonon softening induced by low-frequency Fermi surface nesting.Valuable insights are provided for the subsequent synthesis of application-oriented superconductors at low pressure. 展开更多
关键词 fermi surface nesting nb ti superconducting transition temperature electron phonon coupling systematic crystal structure predictionthe ambient pressure pressure induced bcc phase low frequency phonon softening
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