Corresponding Author

Zi-Zhong Zhu(zzhu@xmu.edu.cn)


Ternary transition metal nitrides ANiN (A = Li, Na, Mg, Ca) are potential electrode materials for rechargeable batteries. The physical properties, such as the thermodynamic stability, the electronic band gap as well as the elastic stability, are important for their battery applications. Here, comparative studies are performed for the structural, dynamic, elastic and electronic properties of ANiN by the first-principles method. The calculations on the cohesive energy versus unit-cell volume and phonon spectra are employed to determine the most stable structures of ANiN. The calculated elastic constants of the most stable structures indicate that the Born-Huang criterion for the elastic stability can all be satisfied, showing the elastic stability of the materials. The electronic structures calculations suggest that LiNiN and CaNiN are half-metals, MgNiN is magnetic metal, while NaNiN is a common metal. The magnetization of the materials is understood by the Stoner theory. Furthermore, the charge density plots have been used to illustrate the bonding between Ni and N atoms, which is mainly ionic mixed with covalent.

Graphical Abstract


ANiN (A = Li, Na, Mg, Ca), structural stability, electronic properties, first-principles calculations

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