Pressure-Induced Polymerization of One-Dimensional Nitrogen Chains in K<sub>2</sub>N<sub>2</sub>

CHEN Lei; ZHANG Yun; CHEN Yuxuan; WEI Qun; ZHANG Meiguang

doi:10.11858/gywlxb.20240719

Volume 38 Issue 4

Jul 2024

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Chinese Journal of High Pressure Physics > 2024 > 38(4): 040104.

CHEN Lei, ZHANG Yun, CHEN Yuxuan, WEI Qun, ZHANG Meiguang. Pressure-Induced Polymerization of One-Dimensional Nitrogen Chains in K2N2[J]. Chinese Journal of High Pressure Physics, 2024, 38(4): 040104. doi: 10.11858/gywlxb.20240719

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CHEN Lei, ZHANG Yun, CHEN Yuxuan, WEI Qun, ZHANG Meiguang. Pressure-Induced Polymerization of One-Dimensional Nitrogen Chains in K₂N₂[J]. Chinese Journal of High Pressure Physics, 2024, 38(4): 040104. doi: 10.11858/gywlxb.20240719

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Pressure-Induced Polymerization of One-Dimensional Nitrogen Chains in K₂N₂

doi: 10.11858/gywlxb.20240719

1.
College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721013，Shaanxi，China
2.
School of Physics, Xidian University, Xi’an 710071, Shaanxi, China

Funds: National Natural Science Foundation of China (11964026)；Natural Science Basic Research Program of Shaanxi (2023-JC-YB-021, 2024JC-YBMS-048)

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Author Bio:
CHEN Lei (1983－), male, doctor, associate professor, major in high pressure materials and structures. E-mail: stonley@163.com
Corresponding author: ZHANG Meiguang (1981－), male, doctor, professor, major in high pressure materials and structures. E-mail: zhmgbj@126.com
Received Date: 29 Jan 2024
Rev Recd Date: 04 Mar 2024
Accepted Date: 04 Mar 2024
Issue Publish Date: 25 Jul 2024

Abstract

Abstract

The crystal structure prediction of K₂N₂ in the pressure range of 0–150 GPa using an advanced particle swarm crystal structure search method was conducted. The results show that the stable ground state phase of K₂N₂ is a monoclinicC2/mstructure, and three high-pressure structures including Na₂N₂-type,Cmmm, andC2/care identified at pressures of 1.7, 3.6, 122 GPa, respectively. The volume dependence on pressure shows that the three phase transitions, i. e.,C2/m→Na₂N₂-type, Na₂N₂-type→Cmmm, andCmmm→C2/c, are all first order phase transitions, corresponding to volume collapses of 14.4%, 22.5%, and 4.0%, respectively. During the high pressure phase transitions of K₂N₂, the coordination number of K atom increases from 5 to 10, and a change in the nature of the N-N bonding from N＝N dimmer in the ground state ofC2/mstructure to N―N single bond chain in the high-pressureC2/cphase is accompanied. The high-pressureC2/cphase exhibits semiconducting properties with a band gap of 2.0 eV, whileC2/m, Na₂N₂-type, andCmmmphases have metallic behaviors. Electronic structure calculation and electron-localized function analysis indicate that the high-pressure structural phase transition of K₂N₂ is due to the K-plone-pair electrons activation and their participation in bonding with N atoms under high pressure.
- high pressure,
- K₂N₂,
- structure predictions,
- phase transitions,
- electronic structures

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References(46)

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Pressure-Induced Polymerization of One-Dimensional Nitrogen Chains in K₂N₂

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