Tao Ya-Le, Liu Qi-Jun, Fan Dai-He, Liu Fu-Sheng, Liu Zheng-Tang
Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, People's Republic of China.
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, People's Republic of China.
Phys Chem Chem Phys. 2024 Oct 30;26(42):27046-27053. doi: 10.1039/d4cp03121k.
Due to the simplicity of their composition, the study of the superconducting properties of elemental substances holds significant importance for understanding the mechanisms of high-temperature superconductivity. This work involves simulated calculations to investigate the phase transition sequence and superconducting properties of Sr under pressure. The stability range of the Sr-IV phase 2/ was redefined, determining that it can extend up to 150 GPa, and the phase transition sequence of Sr under high pressure was studied. It was discovered that the d-electrons in the Sr-IV phase significantly contribute to the Fermi surface, a phenomenon closely related to the Van Hove singularity (VHS) near the saddle points. The increase in of Sr under pressure is attributed to phonon softening and strong coupling resulting from the gradual overlap of VHS with the Fermi level, which is associated with the incomplete saturation of s-d electron transfer. Ultimately, the of Sr reaches 17.65 K at 150 GPa, with a value of 1.26. This strong EPC is contributed by the interaction between d-electrons and medium-high-frequency phonons. This study extends new pathways for investigating the superconductivity of high-pressure phases of Sr and provides new insights for the theoretical study of elemental superconductors.
由于其组成的简单性,对元素物质超导特性的研究对于理解高温超导机制具有重要意义。这项工作涉及模拟计算,以研究压力下Sr的相变序列和超导特性。重新定义了Sr-IV相2/的稳定范围,确定其可扩展至150 GPa,并研究了高压下Sr的相变序列。发现Sr-IV相中的d电子对费米面有显著贡献,这一现象与鞍点附近的范霍夫奇点(VHS)密切相关。压力下Sr的增加归因于VHS与费米能级逐渐重叠导致的声子软化和强耦合,这与s-d电子转移的不完全饱和有关。最终,Sr在150 GPa时达到17.65 K,值为1.26。这种强电子-声子耦合(EPC)是由d电子与中高频声子之间的相互作用引起的。该研究为研究Sr高压相的超导性开辟了新途径,并为元素超导体的理论研究提供了新见解。