Simultaneous Superconducting and Topological Properties in Mg–Li Electrides at High Pressures

IF 3.3 3区 化学 Q2 CHEMISTRY, PHYSICAL
Dan Wang, Hongxing Song, Qidong Hao, Guangfa Yang, Hao Wang, Leilei Zhang, Ying Chen, Xiangrong Chen, Huayun Geng
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Abstract

Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding matter under extreme conditions, which is characterized by valence electrons localized into the interstitial space as quasi-atoms (ISQs). In this work, using crystal structure prediction and first-principles calculations, we identified seven stable phases of Mg–Li that are electrides with novel electronic properties under high pressures. Among them, MgLi10 is a semiconductor with a band gap of 0.22 eV, and Pm-3m MgLi is a superconductor with a superconducting transition temperature of 22.8 K. The important role played by the localization degree of ISQs in the superconducting transition temperature of these electrides is revealed by systematic comparison of Mg–Li with other Li-rich electride superconductors. Furthermore, we proved that Pm-3m MgLi and Pnma MgLi also have distinct topological behavior with metallic surface states and the nonzero Z2 invariant. The simultaneous coexistence of superconductivity, electronic band topology, and electride property in the same structure of Pm-3m MgLi and Pnma MgLi demonstrates the feasibility of realizing multiquantum phases in a single material, which will stimulate further research in these interdisciplinary fields.

Abstract Image

高压下镁锂电子的超导性和拓扑性质
电子材料是一类独特的新兴材料,具有独特的性质,对理解极端条件下的物质具有重要意义,其特征是价电子以准原子(ISQs)的形式定位于间隙空间。在这项工作中,利用晶体结构预测和第一性原理计算,我们确定了Mg-Li的七个稳定相,这些相是在高压下具有新型电子特性的电子。其中,MgLi10为半导体,带隙为0.22 eV, Pm-3m MgLi为超导体,超导转变温度为22.8 K。通过与其他富锂电子超导体的系统比较,揭示了isq的局域化程度对这些电子的超导转变温度的重要作用。此外,我们还证明了Pm-3m MgLi和Pnma MgLi在金属表面态和非零Z2不变量方面具有不同的拓扑行为。Pm-3m MgLi和Pnma MgLi在相同结构中同时具有超导性、电子能带拓扑结构和电化物性质,证明了在单一材料中实现多量子相的可行性,这将刺激这些跨学科领域的进一步研究。
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来源期刊
The Journal of Physical Chemistry C
The Journal of Physical Chemistry C 化学-材料科学:综合
CiteScore
6.50
自引率
8.10%
发文量
2047
审稿时长
1.8 months
期刊介绍: The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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