Superconductivity and topologically nontrivial states in noncentrosymmetric XVSe2 (X = Pb, Sn): a first-principles study.
Superconductivity and topologically nontrivial states in noncentrosymmetric XVSe2 (X = Pb, Sn): a first-principles study.
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非中心对称的XVSe2(X=Pb，Sn2)的超导电性和拓扑非平凡态：第一性原理研究
DOI：
10.1039/d1cp04111h
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发表时间：
2022-01
期刊：
影响因子：
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通讯作者：
Jiexi Song;Yanqing Qin;Yaocen Wang;C. Cao
中科院分区：
文献类型：
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作者：
Jiexi Song;Yanqing Qin;Yaocen Wang;C. Cao
非中心对称超导体是探索内禀拓扑超导性的有力候选材料。在这里，我们预测两个新的非中心对称超导体SnVSe 2和PbVSe 2的系统的第一性原理研究。这两种化合物具有良好的热稳定性和动态稳定性。此外，通过Z2计算和平板模型，这两种化合物的能带拓扑结构被预测为非平凡的。我们还研究了SnVSe 2和PbVSe 2中的电子-声子相互作用，结果表明，在没有外压的情况下，SnVSe 2和PbVSe 2的T_c分别为1.18 K和0.22 K.此外，在PbVSe 2的压力工程的结果意味着，PbVSe 2的Tc可以被调谐到2.39 K的压力下，从铅层增强的贡献高达6.4 GPa。这一工作为探索自旋三重态配对提供了新的平台，并有助于设计和开发新型金属插层过渡金属二硫属化合物。
Noncentrosymmetric superconductors are strong candidates for exploring intrinsic topological superconductivity. Here, we predict two new noncentrosymmetric superconductors SnVSe2 and PbVSe2 by a systematic first-principles study. These two compounds show good thermal and dynamic stabilities. Moreover, the band topology of both compounds is predicted to be nontrivial via Z2 calculation and slab models. We also investigate the electron-phonon interactions in SnVSe2 and PbVSe2, indicating the Tc of SnVSe2 and PbVSe2 without external pressure are predicted to be ∼1.18 K and ∼0.22 K, respectively. Furthermore, the results on pressure engineering in PbVSe2 imply that the Tc of PbVSe2 can be tuned to 2.39 K for enhanced contributions from Pb layers under pressure up to 6.4 GPa. This work may provide new platforms for probing spin-triplet paring and may help with designing and developing new metal-intercalated transition metal dichalcogenides.