New structures and properties of YF3 and YF6 under high pressure

doi:10.1088/1674-1056/ae1f02

中国物理B ›› 2026, Vol. 35 ›› Issue (3): 36301-036301.doi: 10.1088/1674-1056/ae1f02

所属专题： SPECIAL TOPIC — Structures and properties of materials under high pressure

New structures and properties of YF₃ and YF₆ under high pressure

Lebin Chang(常乐斌)¹, Jianlun Huang(黄健伦)¹, Yuhao Fu(付钰豪)², Yingying Wang(王莹莹)^3,†, and Jurong Zhang(张车荣)^1,‡

1 School of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
2 College of Physics, Jilin University, Changchun 130012, China;
3 School of Physics and Electronic Engineering, Qilu Normal University, Jinan 250200, China

收稿日期:2025-09-28 修回日期:2025-11-10 接受日期:2025-11-13 出版日期:2026-02-11 发布日期:2026-03-19
通讯作者: Yingying Wang, Jurong Zhang E-mail:yywang@qlnu.edu.cn;zjr@calypso.cn
基金资助:
This project was supported by the National Natural Science Foundation of China (Grant No. 12204280), the Natural Science Foundation of Shandong Province (Grant No. ZR2023QA131), the China Postdoctoral Science Foundation (Grant Nos. 2023T160396 and 2021M691980), and the Youth Innovation Team Plan of Colleges and Universities in Shandong Province (Grant No. 2023KJ350).

New structures and properties of YF₃ and YF₆ under high pressure

Lebin Chang(常乐斌)¹, Jianlun Huang(黄健伦)¹, Yuhao Fu(付钰豪)², Yingying Wang(王莹莹)^3,†, and Jurong Zhang(张车荣)^1,‡

1 School of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
2 College of Physics, Jilin University, Changchun 130012, China;
3 School of Physics and Electronic Engineering, Qilu Normal University, Jinan 250200, China

Received:2025-09-28 Revised:2025-11-10 Accepted:2025-11-13 Online:2026-02-11 Published:2026-03-19
Contact: Yingying Wang, Jurong Zhang E-mail:yywang@qlnu.edu.cn;zjr@calypso.cn
Supported by:
This project was supported by the National Natural Science Foundation of China (Grant No. 12204280), the Natural Science Foundation of Shandong Province (Grant No. ZR2023QA131), the China Postdoctoral Science Foundation (Grant Nos. 2023T160396 and 2021M691980), and the Youth Innovation Team Plan of Colleges and Universities in Shandong Province (Grant No. 2023KJ350).

摘要/Abstract

摘要： Exploring new structures and properties of matter is a central topic in condensed matter physics. In this work, first-principles calculations and structure prediction methods were employed to investigate fluorine-rich yttrium compounds. Two new stable phases, Pmmn-YF$_{3}$ and Amm2-YF$_{6}$, have been identified under high pressure. Pmmn-YF$_{3}$ is stable over a pressure range of 50 GPa to 500 GPa, and Amm2-YF$_{6}$ remains stable at pressures beyond 429 GPa. Analysis of the band structure, density of states (DOS), and Bader charge for these two stable compounds reveals that Pmmn-YF$_{3}$ is an insulator and Amm2-YF$_{6}$ is a metal, elucidating their chemical bonding characteristics. F-F bond lengths and Bader charge analysis confirm the $+3$ oxidation state of yttrium in the molecular crystal YF$_{3}$ and the crystal structure YF$_{6}$. Our work provides a valuable theoretical foundation for elucidating the properties of the rare earth transition metal yttrium.

关键词: lattice dynamics, first-principles theory, solid-solid transitions, crystallographic aspects of phase transformations, pressure effects

Abstract: Exploring new structures and properties of matter is a central topic in condensed matter physics. In this work, first-principles calculations and structure prediction methods were employed to investigate fluorine-rich yttrium compounds. Two new stable phases, Pmmn-YF$_{3}$ and Amm2-YF$_{6}$, have been identified under high pressure. Pmmn-YF$_{3}$ is stable over a pressure range of 50 GPa to 500 GPa, and Amm2-YF$_{6}$ remains stable at pressures beyond 429 GPa. Analysis of the band structure, density of states (DOS), and Bader charge for these two stable compounds reveals that Pmmn-YF$_{3}$ is an insulator and Amm2-YF$_{6}$ is a metal, elucidating their chemical bonding characteristics. F-F bond lengths and Bader charge analysis confirm the $+3$ oxidation state of yttrium in the molecular crystal YF$_{3}$ and the crystal structure YF$_{6}$. Our work provides a valuable theoretical foundation for elucidating the properties of the rare earth transition metal yttrium.

Key words: lattice dynamics, first-principles theory, solid-solid transitions, crystallographic aspects of phase transformations, pressure effects

中图分类号: (First-principles theory)

63.20.dk

61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)

Lebin Chang(常乐斌), Jianlun Huang(黄健伦), Yuhao Fu(付钰豪), Yingying Wang(王莹莹), and Jurong Zhang(张车荣). New structures and properties of YF₃ and YF₆ under high pressure[J]. 中国物理B, 2026, 35(3): 36301-036301.

Lebin Chang(常乐斌), Jianlun Huang(黄健伦), Yuhao Fu(付钰豪), Yingying Wang(王莹莹), and Jurong Zhang(张车荣). New structures and properties of YF₃ and YF₆ under high pressure[J]. Chin. Phys. B, 2026, 35(3): 36301-036301.

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New structures and properties of YF₃ and YF₆ under high pressure

New structures and properties of YF₃ and YF₆ under high pressure

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