中国物理B ›› 2025, Vol. 34 ›› Issue (3): 36104-036104.doi: 10.1088/1674-1056/adab66

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

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First-principles insights into the high-pressure stability and electronic characteristics of molybdenum nitride

Tao Wang(王涛)1, Ming-Hong Wen(温铭洪)1, Xin-Xin Zhang(张新欣)2, Wei-Hua Wang(王伟华)1, Jia-Mei Liu(刘佳美)1, Xu-Ying Wang(王旭颖)1, and Pei-Fang Li(李培芳)1,†   

  1. 1 Extreme Conditions Physics Research Team, College of Physics and Electronic Information, Inner Mongolia Minzu University, Tongliao 028043, China;
    2 Colledge of Science, Shenyang University of Chemical Technology, Shenyang 110142, China
  • 收稿日期:2024-11-17 修回日期:2025-01-16 接受日期:2025-01-17 发布日期:2025-03-15
  • 通讯作者: Pei-Fang Li E-mail:lipeifang82@163.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11964026), the Natural Science Foundation of Inner Mongolia, China (Grant Nos. 2019MS01010 and 2023LHMS01014), Higher Educational Scientific Research Projects of Inner Mongolia (Grant Nos. NJZZ19145 and NJZZ22470), the Educational Scientific Research Project of Liaoning Province (Grant No. LJKZ0452), the Doctoral Starting up Foundation of Inner Mongolia Minzu University of Science and Technology (Grant No. BSZ023), Inner Mongolia Autonomous Region Youth Capacity Improvement Project (Grant No. GXKY22157), and Higher Physics Major Teaching Steering Committee of the Ministry of Education Project (Grant No. JZW-23-GT-21).

First-principles insights into the high-pressure stability and electronic characteristics of molybdenum nitride

Tao Wang(王涛)1, Ming-Hong Wen(温铭洪)1, Xin-Xin Zhang(张新欣)2, Wei-Hua Wang(王伟华)1, Jia-Mei Liu(刘佳美)1, Xu-Ying Wang(王旭颖)1, and Pei-Fang Li(李培芳)1,†   

  1. 1 Extreme Conditions Physics Research Team, College of Physics and Electronic Information, Inner Mongolia Minzu University, Tongliao 028043, China;
    2 Colledge of Science, Shenyang University of Chemical Technology, Shenyang 110142, China
  • Received:2024-11-17 Revised:2025-01-16 Accepted:2025-01-17 Published:2025-03-15
  • Contact: Pei-Fang Li E-mail:lipeifang82@163.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11964026), the Natural Science Foundation of Inner Mongolia, China (Grant Nos. 2019MS01010 and 2023LHMS01014), Higher Educational Scientific Research Projects of Inner Mongolia (Grant Nos. NJZZ19145 and NJZZ22470), the Educational Scientific Research Project of Liaoning Province (Grant No. LJKZ0452), the Doctoral Starting up Foundation of Inner Mongolia Minzu University of Science and Technology (Grant No. BSZ023), Inner Mongolia Autonomous Region Youth Capacity Improvement Project (Grant No. GXKY22157), and Higher Physics Major Teaching Steering Committee of the Ministry of Education Project (Grant No. JZW-23-GT-21).

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摘要： Molybdenum nitride, renowned for its exceptional physical and chemical properties, has garnered extensive attention and research interest. In this study, we employed first-principles calculations and the CALYPSO structure prediction method to conduct a comprehensive analysis of the crystal structures and electronic properties of molybdenum nitride (Mo$_{x}$N$_{1-x}$) under high pressure. We discovered two novel high-pressure phases: Imm2-MoN$_{3}$ and Cmmm-MoN$_{4}$, and confirmed their stability through the analysis of elastic constants and phonon dispersion curves. Notably, the MoN$_{4}$ phase, with its high Vickers hardness of 36.9 GPa, demonstrates potential as a hard material. The results of this study have broadened the range of known high-pressure phases of molybdenum nitride, providing the groundwork for future theoretical and experimental researches.

关键词: molybdenum nitride, CALYPSO, crystal structure, high pressure

Abstract: Molybdenum nitride, renowned for its exceptional physical and chemical properties, has garnered extensive attention and research interest. In this study, we employed first-principles calculations and the CALYPSO structure prediction method to conduct a comprehensive analysis of the crystal structures and electronic properties of molybdenum nitride (Mo$_{x}$N$_{1-x}$) under high pressure. We discovered two novel high-pressure phases: Imm2-MoN$_{3}$ and Cmmm-MoN$_{4}$, and confirmed their stability through the analysis of elastic constants and phonon dispersion curves. Notably, the MoN$_{4}$ phase, with its high Vickers hardness of 36.9 GPa, demonstrates potential as a hard material. The results of this study have broadened the range of known high-pressure phases of molybdenum nitride, providing the groundwork for future theoretical and experimental researches.

Key words: molybdenum nitride, CALYPSO, crystal structure, high pressure

中图分类号:  (Crystallographic aspects of phase transformations; pressure effects)

  • 61.50.Ks
71.20.-b (Electron density of states and band structure of crystalline solids)