Chin. Phys. Lett.  2020, Vol. 37 Issue (4): 047101    DOI: 10.1088/0256-307X/37/4/047101
Pressure-Stabilized New Phase of CaN$_{4}$
Xu-Han Shi, Bo Liu, Zhen Yao**, Bing-Bing Liu**
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012
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Xu-Han Shi, Bo Liu, Zhen Yao et al  2020 Chin. Phys. Lett. 37 047101
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Abstract We propose a new CaN$_{4}$ high pressure structure with the $P2_{1}/m$ space group. The $P2_{1}/m$-CaN$_{4}$ structure is constituted by the infinite armchair N-chain. The dynamical stability and mechanical stability are verified by the calculations of phonon dispersion curves and elastic constants. The enthalpy difference calculation shows that the $P2_{1}/m$ phase is more stable than the reported P4$_{1}2_{1}$2 phase. The advantaged properties of $P2_{1}/m$-CaN$_{4}$, such as high nitrogen content (58.3%) and low polymerization pressure (18.3 GPa), allow it to be a potential high energy material. Band structure calculation shows that the $P2_{1}/m$-CaN$_{4}$ structure is a metallic phase. The nonpolar covalent single N–N bond is a sigma bond. The charge transfer between the Ca and N atoms results in an ionic bond interaction.
Received: 23 December 2019      Published: 24 March 2020
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))  
  71.20.Dg (Alkali and alkaline earth metals)  
Fund: Supported by the National Key Technology Research and Development Program of China under Grant No. 2018YFA0305900, the National Natural Science Foundation of China under Grant Nos. 11634004, 51320105007, 11604116 and 51602124, and the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China under Grant No. IRT1132.
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Xu-Han Shi
Bo Liu
Zhen Yao
Bing-Bing Liu
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