Structural, Dynamic, Elastic and Electronic Properties of ANiN (A = Li, Na, Mg, Ca): First-Principles Calculations

Xia-Min Huang, 1. Department of Physics, Xiamen University, Xiaman 361005, Fujian, China;
Li-Hong Zhang, 1. Department of Physics, Xiamen University, Xiaman 361005, Fujian, China;
Shun-Qing Wu, 1. Department of Physics, Xiamen University, Xiaman 361005, Fujian, China;
Yong Yang, 2. State Key Lab for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China;
Zi-Zhong Zhu, 1. Department of Physics, Xiamen University, Xiaman 361005, Fujian, China;3. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, Fujian, China;Follow

Corresponding Author

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

Abstract

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

Keywords

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

DOI Link

https://doi.org/10.13208/j.electrochem.210302

Publication Date

2021-06-28

Online Available Date

2021-04-20

Revised Date

2021-04-15

Received Date

2021-03-05

Recommended Citation

Xia-Min Huang, Li-Hong Zhang, Shun-Qing Wu, Yong Yang, Zi-Zhong Zhu. Structural, Dynamic, Elastic and Electronic Properties of ANiN (A = Li, Na, Mg, Ca): First-Principles Calculations[J]. Journal of Electrochemistry, 2021 , 27(3): 339-350.
DOI: 10.13208/j.electrochem.210302
Available at: https://jelectrochem.xmu.edu.cn/journal/vol27/iss3/1

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