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
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.
收稿日期: 2019-12-23
出版日期: 2020-03-24
:
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)
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2020, Vol. 37 
