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Theoretical insights into the structures and fundamental properties of pnictogen nitrides |
| Jingjing Wang(王晶晶), Panlong Kong(孔攀龙)†, Dingmei Zhang(张定梅), Defang Gao(高德芳), Zaifu Jiang(蒋再富)‡, and Wei Dai(戴伟)§ |
| School of Mathematics and Physics, Jingchu University of Technology, Jingmen 448000, China |
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Abstract Recent experimental advancements reported a chemical reaction between antimony and nitrogen under high temperature and high pressure, yielding crystalline antimony nitride (Sb$_{3}$N$_{5}$) with an orthorhombic structure. Motivated by this statement, we calculate the stability, elastic properties, electronic properties and energy density of the $Cmc2_{1}$ structure for pnictogen nitrides $X_{3}$N$_{5}$ ($X=$ P, As, Sb, and Bi) using first-principles calculations combined with particle swarm optimization algorithms. Calculations of formation enthalpies, elastic constants and phonon spectra show that P$_{3}$N$_{5}$, As$_{3}$N$_{5}$ and Sb$_{3}$N$_{5}$ are thermodynamically, mechanically and kinetically stable at 35 GPa, whereas Bi$_{3}$N$_{5}$ is mechanically and kinetically stable but thermodynamically unstable. The computed electronic density of states shows strong covalent bonding between the N atoms and the phosphorus group atoms in the four compounds, confirmed by the calculated electronic localization function. We also calculate the energy densities for Sb$_{3}$N$_{5}$ and find it to be a potentially high-energy-density material.
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Received: 04 May 2024
Revised: 20 July 2024
Accepted manuscript online: 01 August 2024
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PACS:
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62.20.-x
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(Mechanical properties of solids)
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63.20.dk
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(First-principles theory)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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31.15.E-
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| Fund: This work was supported by the Young Talent Project of the Scientific Research Plan by the Hubei Provincial Department of Education (Grant No. Q20234301), the Guiding Project of the Scientific Research Plan by the Hubei Provincial Department of Education (Grant No. B2023222), the Natural Science Foundation of Hubei Province (Grant No. 2022CFB527), the Scientific Research Project of Jingchu University of Technology (Grant Nos. YY202401,YY202409, YY202207, and YB202212), and the Open Research Projects of Jingchu University of Technology (Grant No. HX20240009). |
Corresponding Authors:
Panlong Kong, Zaifu Jiang, Wei Dai
E-mail: panlkong@163.com;13986995705@163.com;daiweiphysics@163.com
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Cite this article:
Jingjing Wang(王晶晶), Panlong Kong(孔攀龙), Dingmei Zhang(张定梅), Defang Gao(高德芳), Zaifu Jiang(蒋再富), and Wei Dai(戴伟) Theoretical insights into the structures and fundamental properties of pnictogen nitrides 2024 Chin. Phys. B 33 096201
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