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Superconducting ScP4 with a novel phosphorus framework

  • T.C. : Materials by Design Under Pressure: experiments and theory
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A Correction to this article was published on 04 April 2022

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Abstract

Pressure has become an irreplaceable tool in preparing new materials with interesting property. Theoretical calculations, especially combined with structural evolution algorithm, have played a powerful role in accelerating the finding of functional materials. Phosphorus (P) has the ability of forming diverse motifs in element solids and compounds, which are closely related to their physical property. Here we explore high-pressure phase diagram of binary Sc-P compounds with the aim of finding new materials through first-principles structural search calculations. Besides reappearing the known NaCl-type ScP, two P-rich chemical compositions (e.g., ScP4 and ScP2) are identified at high pressures. Interestingly, ScP4 contains a novel three-dimensional P framework composed of eight- and four-membered channels. A one-dimensional Sc chain is located in eight-membered channel. Electronic property calculations disclose that ScP4 is metallic and superconductive. Its superconducting transition temperature (Tc) increases with decreasing pressure, and is up to 11 K at 50 GPa. Pressure-dependent density of states at the Fermi level is mainly responsible for the change of Tc. Other pressure-induced Sc-P phases are also superconductive, but have a weak electron–phonon coupling in comparison with ScP4.

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Acknowledgements

The authors acknowledge funding support from the Natural Science Foundation of China under numbers 21873017 and 21573037, the Postdoctoral Science Foundation of China under Grant 2013M541283, the Natural Science Foundation of Hebei Province (A2019203507 and B2021203030), and the Natural Science Foundation of Jilin Province (20190201231JC). The work was carried out at the National Supercomputer Center in Tianjin using TianHe-1 (A).

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Authors and Affiliations

  1. State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao, 066004, China

    Yang Fu, Fei Li, Xiaohua Zhang, Shiliang Zhang, Yong Liu & Guochun Yang

  2. Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University, Changchun, 130024, China

    Xiaohua Zhang & Guochun Yang

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  1. Yang Fu
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  2. Fei Li
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  3. Xiaohua Zhang
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Fu, Y., Li, F., Zhang, X. et al. Superconducting ScP4 with a novel phosphorus framework. Appl. Phys. A 128, 318 (2022). https://doi.org/10.1007/s00339-022-05341-2

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