Materials Science in Semiconductor Processing, volume 156, pages 107268
The structural, mechanical and electronic properties of BaxNy compounds
Gao Min Wang
1, 2
,
Wei Zeng
3
,
Fan Zhou
2
,
Xing Han Li
2
,
Fu-sheng Liu
2
,
Bin Tang
4
,
Mi Zhong
5
,
Qi-Jun Liu
2
1
School of Electromechanical and Information Engineering, Chongqing College of Humanities, Science & Technology, Chongqing, 401524, People’s Republic of China
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Publication type: Journal Article
Publication date: 2023-03-01
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 4.1
ISSN: 13698001
Condensed Matter Physics
General Materials Science
Mechanical Engineering
Mechanics of Materials
Abstract
The effects of pressure on structures, enthalpies, elastic properties, mechanical stability and electronic properties of BaN2, Ba2N, BaN6 and BaN5 have been investigated using first-principles calculations. Based on the experimental and theoretical parameters, the crystal structures of four Ba–N compounds at zero pressure and high pressure have been built and studied. The enthalpies of BaN2, Ba2N, BaN6 and BaN5 decrease gradually within the range of 0 GPa–100 GPa. The mechanical stability of compounds in the pressure range from 0 GPa to 100 GPa has been estimated by the modified Born stability conditions under pressure. Through the study of elastic modulus, it is found that the increasing pressure can enhance the ability of resisting elastic deformation. The B/G and Poisson's ratio shows that BaN2, BaN6 as well as BaN5 are ductile, and the brittle-tough transition was observed for Ba2N. The band structures and density of states are studied in order to explore the characteristics of the motion of electrons in barium nitrides.
Top-30
Citations by journals
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Russian Chemical Reviews
1 publication, 100%
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Citations by publishers
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 100%
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Wang G. M. et al. The structural, mechanical and electronic properties of BaxNy compounds // Materials Science in Semiconductor Processing. 2023. Vol. 156. p. 107268.
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Wang G. M., Zeng W., Zhou F., Li X. H., Liu F., Tang B., Zhong M., Liu Q. The structural, mechanical and electronic properties of BaxNy compounds // Materials Science in Semiconductor Processing. 2023. Vol. 156. p. 107268.
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TY - JOUR
DO - 10.1016/j.mssp.2022.107268
UR - https://doi.org/10.1016/j.mssp.2022.107268
TI - The structural, mechanical and electronic properties of BaxNy compounds
T2 - Materials Science in Semiconductor Processing
AU - Wang, Gao Min
AU - Zeng, Wei
AU - Zhou, Fan
AU - Li, Xing Han
AU - Liu, Fu-sheng
AU - Tang, Bin
AU - Zhong, Mi
AU - Liu, Qi-Jun
PY - 2023
DA - 2023/03/01 00:00:00
PB - Elsevier
SP - 107268
VL - 156
SN - 1369-8001
ER -
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@article{2023_Wang,
author = {Gao Min Wang and Wei Zeng and Fan Zhou and Xing Han Li and Fu-sheng Liu and Bin Tang and Mi Zhong and Qi-Jun Liu},
title = {The structural, mechanical and electronic properties of BaxNy compounds},
journal = {Materials Science in Semiconductor Processing},
year = {2023},
volume = {156},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016/j.mssp.2022.107268},
pages = {107268},
doi = {10.1016/j.mssp.2022.107268}
}