预测低压下基于 p 块的三元超导体 XC2H8

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Izabela A. Wrona, Paweł Niegodajew, Yinwei Li, Artur P. Durajski
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引用次数: 0

摘要

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Prediction of p-block-based ternary superconductors XC2H8 at low pressure

Prediction of p-block-based ternary superconductors XC2H8 at low pressure

Achieving room-temperature superconductivity under ambient conditions is one of the most important goals in solid-state physics and material science. Recent discoveries of high-Tc superconductivity in binary hydrides H3S and LaH10 at high pressures have focused the search for room-temperature superconductors on dense hydrides with conventional phonon-mediated pairing mechanisms. In this study, we predict a novel family of superconducting ternary hydrides under moderate compression, XC2H8 (X = Ga, In, Tl, Sn, Pb, Sb, Bi, Te, Po). Unlike H3S and LaH10, these new materials are stable at just around 20 GPa. Among the analyzed compounds, SbC2H8 exhibits the highest critical temperature of 73 K at a pressure of 100 GPa, which is attributed to its energetically favorable high-symmetry crystal structure (\(Fm{\bar{3}}m\)), high density of states at the Fermi level (1.27 states/eV) and strong electron–phonon coupling constant (1.02). We expect that our findings provide crucial insights into achieving high-temperature superconductivity at moderate pressures and accelerate the progress of experimental research.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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