First-principles analysis of a molecular piezoelectric meta-nitroaniline

The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its single-crystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT). Results support the recent experimental findings those despite being soft and...

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Detalles Bibliográficos
Autores principales: Wang, Fu, Dai, Zelin, Gu, Yu, Cheng, Xiaomeng, Jiang, Yadong, Ouyang, Fangping, Xu, Jimmy, Xu, Xiangdong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9080302/
https://www.ncbi.nlm.nih.gov/pubmed/35540553
http://dx.doi.org/10.1039/c8ra01499j
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author Wang, Fu
Dai, Zelin
Gu, Yu
Cheng, Xiaomeng
Jiang, Yadong
Ouyang, Fangping
Xu, Jimmy
Xu, Xiangdong
author_facet Wang, Fu
Dai, Zelin
Gu, Yu
Cheng, Xiaomeng
Jiang, Yadong
Ouyang, Fangping
Xu, Jimmy
Xu, Xiangdong
author_sort Wang, Fu
collection PubMed
description The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its single-crystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT). Results support the recent experimental findings those despite being soft and flexible, mNA's piezoelectric coefficients are an order of magnitude greater than that of ZnO and LiNbO(3). A molecular-level insight into the piezoelectric properties of mNA is provided. These results are helpful not only for better understanding mNA, but also for developing new piezoelectric materials.
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spelling pubmed-90803022022-05-09 First-principles analysis of a molecular piezoelectric meta-nitroaniline Wang, Fu Dai, Zelin Gu, Yu Cheng, Xiaomeng Jiang, Yadong Ouyang, Fangping Xu, Jimmy Xu, Xiangdong RSC Adv Chemistry The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its single-crystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT). Results support the recent experimental findings those despite being soft and flexible, mNA's piezoelectric coefficients are an order of magnitude greater than that of ZnO and LiNbO(3). A molecular-level insight into the piezoelectric properties of mNA is provided. These results are helpful not only for better understanding mNA, but also for developing new piezoelectric materials. The Royal Society of Chemistry 2018-05-09 /pmc/articles/PMC9080302/ /pubmed/35540553 http://dx.doi.org/10.1039/c8ra01499j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Wang, Fu
Dai, Zelin
Gu, Yu
Cheng, Xiaomeng
Jiang, Yadong
Ouyang, Fangping
Xu, Jimmy
Xu, Xiangdong
First-principles analysis of a molecular piezoelectric meta-nitroaniline
title First-principles analysis of a molecular piezoelectric meta-nitroaniline
title_full First-principles analysis of a molecular piezoelectric meta-nitroaniline
title_fullStr First-principles analysis of a molecular piezoelectric meta-nitroaniline
title_full_unstemmed First-principles analysis of a molecular piezoelectric meta-nitroaniline
title_short First-principles analysis of a molecular piezoelectric meta-nitroaniline
title_sort first-principles analysis of a molecular piezoelectric meta-nitroaniline
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9080302/
https://www.ncbi.nlm.nih.gov/pubmed/35540553
http://dx.doi.org/10.1039/c8ra01499j
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