中国物理B ›› 2025, Vol. 34 ›› Issue (11): 116201-116201.doi: 10.1088/1674-1056/ae0431

• • 上一篇    下一篇

Unconventional stabilization mechanisms and emergent superconductivity in scandium polychlorides under extreme conditions

Ziji Shao(邵子霁)1, Maosheng Miao(苗茂生)2, Wendi Zhao(赵文迪)3, Mengxi Wang(王梦溪)4, Yingmei Zhu(朱英梅)4, Changqiu Yu(于长秋)1, Defang Duan(段德芳)3,†, and Tiejun Zhou(周铁军)1,‡   

  1. 1 College of Electronics And Information, Hangzhou Dianzi University, Hangzhou 310018, China;
    2 Department of Chemistry and Biochemistry, California State University Northridge, Los Angeles, California 91330, United States;
    3 International Center for Computational Method and Software and State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
    4 State Key Laboratory for Spintronics Devices and Technologies, Hangzhou 311300, China
  • 收稿日期:2025-06-25 修回日期:2025-08-15 接受日期:2025-09-08 发布日期:2025-10-30
  • 基金资助:
    This work was supported by the “Pioneer” and “Leading Goose” R&D Program of Zhejiang Province (Grant No. 2022C01053), Zhejiang Provincial Natural Science Foundation of China (Grant No. LQ23A040010), the Open Fund of the State Key Laboratory of Spintronics Devices and Technologies (Grant No. SPL-2404), Zhejiang Provincial Natural Science Foundation of China (Grant No. Y24F050044). D. D. acknowledges the National Natural Science Foundation of China (Grant Nos. 12274169 and 12122405). M. M. acknowledges NSF DMR 1848141, OAC 2117956, the Camille and Henry Dreyfus Foundation, and CSU RSCA grants. Parts of the calculations were performed in the High Performance Computing Center (HPCC) of TianHe-1(A) at the National Supercomputer Center in Tianjin.

Unconventional stabilization mechanisms and emergent superconductivity in scandium polychlorides under extreme conditions

Ziji Shao(邵子霁)1, Maosheng Miao(苗茂生)2, Wendi Zhao(赵文迪)3, Mengxi Wang(王梦溪)4, Yingmei Zhu(朱英梅)4, Changqiu Yu(于长秋)1, Defang Duan(段德芳)3,†, and Tiejun Zhou(周铁军)1,‡   

  1. 1 College of Electronics And Information, Hangzhou Dianzi University, Hangzhou 310018, China;
    2 Department of Chemistry and Biochemistry, California State University Northridge, Los Angeles, California 91330, United States;
    3 International Center for Computational Method and Software and State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
    4 State Key Laboratory for Spintronics Devices and Technologies, Hangzhou 311300, China
  • Received:2025-06-25 Revised:2025-08-15 Accepted:2025-09-08 Published:2025-10-30
  • Contact: Defang Duan, Tiejun Zhou E-mail:duandf@jlu.edu.cn;tjzhou@hdu.edu.cn
  • Supported by:
    This work was supported by the “Pioneer” and “Leading Goose” R&D Program of Zhejiang Province (Grant No. 2022C01053), Zhejiang Provincial Natural Science Foundation of China (Grant No. LQ23A040010), the Open Fund of the State Key Laboratory of Spintronics Devices and Technologies (Grant No. SPL-2404), Zhejiang Provincial Natural Science Foundation of China (Grant No. Y24F050044). D. D. acknowledges the National Natural Science Foundation of China (Grant Nos. 12274169 and 12122405). M. M. acknowledges NSF DMR 1848141, OAC 2117956, the Camille and Henry Dreyfus Foundation, and CSU RSCA grants. Parts of the calculations were performed in the High Performance Computing Center (HPCC) of TianHe-1(A) at the National Supercomputer Center in Tianjin.

PDF (PC)

6

赞

补充材料

1

摘要： Using first-principles evolutionary crystal structure prediction, we systematically investigate scandium polychlorides across 50–300 GPa, predicting multiple thermodynamically stable phases ScCl, ScCl2, ScCl3, ScCl5, and ScCl7 with unconventional stoichiometries. The exceptional stability of these compounds stems from the mutually compatible crystal orbitals of the Sc and Cl sublattices, strong ionic interactions, and the formation of Cl–Cl homobonds. These factors play critical roles in stabilizing scandium chloride compounds with various unconventional stoichiometries. Notably highpressure novel ScCl phases with P63/mmc and Pm-3m symmetries can be metastable at ambient pressure upon decompression and convert into superconductive electrides. Pm-3-ScCl7 exhibits significant pressure-modulated superconductivity, featuring an enhancement of Tc to 10.91 K at a low pressure of 75 GPa. In addition, the universal superconductivity found in the Pm-3 structured chlorides suggests a promising structural prototype for pressure-tunable superconductors.

关键词: high pressure, first-principles calculation, crystal structure prediction

Abstract: Using first-principles evolutionary crystal structure prediction, we systematically investigate scandium polychlorides across 50–300 GPa, predicting multiple thermodynamically stable phases ScCl, ScCl2, ScCl3, ScCl5, and ScCl7 with unconventional stoichiometries. The exceptional stability of these compounds stems from the mutually compatible crystal orbitals of the Sc and Cl sublattices, strong ionic interactions, and the formation of Cl–Cl homobonds. These factors play critical roles in stabilizing scandium chloride compounds with various unconventional stoichiometries. Notably highpressure novel ScCl phases with P63/mmc and Pm-3m symmetries can be metastable at ambient pressure upon decompression and convert into superconductive electrides. Pm-3-ScCl7 exhibits significant pressure-modulated superconductivity, featuring an enhancement of Tc to 10.91 K at a low pressure of 75 GPa. In addition, the universal superconductivity found in the Pm-3 structured chlorides suggests a promising structural prototype for pressure-tunable superconductors.

Key words: high pressure, first-principles calculation, crystal structure prediction

中图分类号:  (High-pressure effects in solids and liquids)

  • 62.50.-p
74.62.Fj (Effects of pressure) 81.40.Vw (Pressure treatment) 91.60.Gf (High-pressure behavior)