First-principles calculations of graphene-based polyaniline nano-hybrids for insight of electromagnetic properties and electronic structures

RSC Advances ◽  
2016 ◽  
Vol 6 (77) ◽  
pp. 73915-73923 ◽  
Author(s):  
Yuping Duan ◽  
Jin Liu ◽  
Yahong Zhang ◽  
Tongmin Wang

The microwave dielectric properties of graphene-based polyaniline hybrids are studied based on experiments and first-principles calculation.

2009 ◽  
Vol 58 (11) ◽  
pp. 8002
Author(s):  
Huang Yun-Xia ◽  
Cao Quan-Xi ◽  
Li Zhi-Min ◽  
Li Gui-Fang ◽  
Wang Yu-Peng ◽  
...  

2012 ◽  
Vol 61 (23) ◽  
pp. 237103
Author(s):  
Li Zhi-Min ◽  
Shi Jian-Zhang ◽  
Wei Xiao-Hei ◽  
Li Pei-Xian ◽  
Huang Yun-Xia ◽  
...  

2020 ◽  
Author(s):  
Rui Peng ◽  
Hua Su ◽  
Yuanxun Li ◽  
Yongcheng Lu ◽  
Liang Shi ◽  
...  

Abstract The sintering and microwave dielectric properties of a ceramic material based on Mg2+ substituted Zn3B2O6 have been widely studied using first principles calculations and experimental solid-state reactions. Characterization methods include the Network Analyzer, X-ray, Raman diffraction, scanning electron microscopy, energy-dispersive spectroscopy, and differential-thermal & thermo-mechanical analyzer. The increasing amount of Mg2+ results in the appearance of Mg2B2O5 and ZnO, and the mutual substitution (Mg2+ and Zn2+) phenomenon has emerged in Zn3B2O6 and Mg2B2O5. The mechanisms have been explained with the help of DFT calculations. The bond parameters and electron distributions of the ZnO4 tetrahedron and the MgO6 octahedron have been modified due to substitution. The sintering, substitution, and phase formation properties have been analyzed quantitatively through the energy parameters. The best dielectric properties were obtained for x=0.20 sintered at 950℃, εr=6.47, Q×f=89,600GHz (15.2GHz), τf=-48.6ppm/℃, relative density=96.7%. The substitution of Mg2+ to Zn2+ is a feasible method to improve the microwave dielectric properties of the Zn3B2O6 ceramic.


2020 ◽  
Vol 263 ◽  
pp. 120107
Author(s):  
Romain Damez ◽  
Philippe Artillan ◽  
Arthur Hellouin de Menibus ◽  
Cédric Bermond ◽  
Pascal Xavier

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