Jiang Qiwen, Chen Ling, Ma Hao, Li Chengda, Duan Defang, Cui Tian
Key Laboratory of Material Simulation Methods & Software of Ministry of Education and State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China.
Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, People's Republic of China.
Inorg Chem. 2025 May 19;64(19):9400-9407. doi: 10.1021/acs.inorgchem.4c04932. Epub 2025 May 5.
To validate the feasibility of high-temperature superconductivity in light-element compounds at ambient pressure, we designed a class of ( = BN, SiC, BP) structures based on the zincblende configuration. Using high-throughput calculations based on density functional theory, we evaluate 201 compounds and identify 17 materials that are both dynamically and mechanically stable at ambient pressure. These materials demonstrate an insulator-to-metal transition achieved through carrier doping, including 12 superconductors, with 4 of them showing a above 20 K. Notably, LiBN and MgBP stand out with predicted values of 67 and 45 K, respectively, both surpassing the of MgB. A high electronic density of states at the Fermi level, combined with phonon softening in the low-frequency region, enhances electron-phonon coupling strength. The exploration of strong-bond and lightweight materials will pave the way for achieving high-temperature superconductivity at ambient pressure.
为了验证轻元素化合物在常压下高温超导的可行性，我们基于闪锌矿构型设计了一类（ = BN、SiC、BP）结构。利用基于密度泛函理论的高通量计算，我们评估了201种化合物，并确定了17种在常压下动态和机械稳定的材料。这些材料通过载流子掺杂实现了从绝缘体到金属的转变，其中包括12种超导体，其中4种的超导转变温度高于20 K。值得注意的是，LiBN和MgBP表现突出，预测的超导转变温度分别为67 K和45 K，均超过了MgB₂的超导转变温度。费米能级处的高电子态密度，结合低频区域的声子软化，增强了电子 - 声子耦合强度。对强键合和轻质材料的探索将为在常压下实现高温超导铺平道路。
