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Polar Metallocenes

Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polar...

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Detalles Bibliográficos
Autores principales: Zhang, Haiwu, Yavorsky, B.Yu., Cohen, R.E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6384802/
https://www.ncbi.nlm.nih.gov/pubmed/30700050
http://dx.doi.org/10.3390/molecules24030486
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author Zhang, Haiwu
Yavorsky, B.Yu.
Cohen, R.E.
author_facet Zhang, Haiwu
Yavorsky, B.Yu.
Cohen, R.E.
author_sort Zhang, Haiwu
collection PubMed
description Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, and computed dipole moments for the constituent molecules with a Wannier function analysis. Of the systems studied, Mn(2)(C(9)H(9)N)(2) is the most promising as a multiferroic material, since the ground state is both polar and ferromagnetic. We found that the predicted crystalline polarizations are 30–40% higher than the values that would be obtained from the dipole moments of the isolated constituent molecules, due to the local effects of the self-consistent internal electric field, indicating high polarizabilities.
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spelling pubmed-63848022019-02-23 Polar Metallocenes Zhang, Haiwu Yavorsky, B.Yu. Cohen, R.E. Molecules Article Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, and computed dipole moments for the constituent molecules with a Wannier function analysis. Of the systems studied, Mn(2)(C(9)H(9)N)(2) is the most promising as a multiferroic material, since the ground state is both polar and ferromagnetic. We found that the predicted crystalline polarizations are 30–40% higher than the values that would be obtained from the dipole moments of the isolated constituent molecules, due to the local effects of the self-consistent internal electric field, indicating high polarizabilities. MDPI 2019-01-29 /pmc/articles/PMC6384802/ /pubmed/30700050 http://dx.doi.org/10.3390/molecules24030486 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhang, Haiwu
Yavorsky, B.Yu.
Cohen, R.E.
Polar Metallocenes
title Polar Metallocenes
title_full Polar Metallocenes
title_fullStr Polar Metallocenes
title_full_unstemmed Polar Metallocenes
title_short Polar Metallocenes
title_sort polar metallocenes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6384802/
https://www.ncbi.nlm.nih.gov/pubmed/30700050
http://dx.doi.org/10.3390/molecules24030486
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AT yavorskybyu polarmetallocenes
AT cohenre polarmetallocenes