Theoretical study of the structure and fundamental properties of AZn2N2 (A = Ca, Sr, Ba)

Theoretical study of the structure and fundamental properties of AZn2N2 (A = Ca, Sr, Ba)

The structure, stability, elastic, electronic, and optical properties of trigonal AZn2N2 (A = Ca, Sr, Ba) are simulated and compared in this work. The stability and physical properties of BaZn2N2 are mainly highlighted. According to the calculated results, three compounds are thermodynamically and m...

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Bibliographic Details
Main Authors:	Diwen Liu, Huan Peng, Rongjian Sa
Format:	Article
Language:	English
Published:	Elsevier 2022-11-01
Series:	Arabian Journal of Chemistry
Subjects:	AZn2N2 Stability Elastic constant Optoelectronic properties DFT
Online Access:	http://www.sciencedirect.com/science/article/pii/S1878535222005792

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