Superconductivity in the Li-B-C system at 100 GPa
Superconductivity in the Li-B-C system at 100 GPa
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DOI：
10.1103/physrevb.107.014508
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发表时间：
2023-01
影响因子：
3.7
通讯作者：
Feng Zheng;Yang Sun;Renhai Wang;Yimei Fang;Feng Zhang;Shunqing Wu;Caizhuang Wang;V. Antropov;K. Ho
中科院分区：
文献类型：
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作者：
Feng Zheng;Yang Sun;Renhai Wang;Yimei Fang;Feng Zhang;Shunqing Wu;Caizhuang Wang;V. Antropov;K. Ho
层状Li-B-C化合物已被证明具有可行的超导电性。采用自适应遗传算法对Li-B-C体系在100 GPa下的结构进行了预测。我们确定了几个低焓金属相的化学计量，和。利用电子-声子相互作用的快速筛选方法，我们发现它是一个很有希望的超导体。连续的计算证实了该系统中存在强的电子-声子耦合（EPC）。带中心附近的非简谐B-C声子模对EPC的贡献最大。EPC常数为1.40，估计临界温度为22 K。在本文中，我们指出，超导电性也可以发生在没有层状结构的Li-B-C系统。我们还展示了一个有效的战略超导材料的晶体结构预测。
Layer Li-B-C compounds have been shown to have feasible superconductivity. Using the adaptive genetic algorithm, we predict the structures of the Li-B-C system at 100 GPa. We identify several low-enthalpy metallic phases with stoichiometries of,,,,, and. Using a fast screening method of electron-phonon interaction, we find thatis a promising candidate for superconductivity. The consecutive calculations using the full Brillouin zone confirm the existence of the strong electron-phonon coupling (EPC) in this system. The anharmonic B-C phonon modes near the zone center provide the major contribution to the EPC. The EPC constant is 1.40, and the estimated critical temperature is 22 K. In this paper, we indicate that superconductivity can also happen without a layered structural motif in the Li-B-C system. We also demonstrate an effective strategy for crystal structure prediction of superconducting materials.