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Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study

Recent experimental studies proved the presence of the triplet spin state in atomically precise heptauthrene nanostructure of nanographene type (composed of two interconnected triangles with zigzag edge). In the paper, we report the computational study predicting the possibility of controlling this...

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Detalles Bibliográficos
Autor principal: Szałowski, Karol
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8705984/
https://www.ncbi.nlm.nih.gov/pubmed/34948161
http://dx.doi.org/10.3390/ijms222413364
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author Szałowski, Karol
author_facet Szałowski, Karol
author_sort Szałowski, Karol
collection PubMed
description Recent experimental studies proved the presence of the triplet spin state in atomically precise heptauthrene nanostructure of nanographene type (composed of two interconnected triangles with zigzag edge). In the paper, we report the computational study predicting the possibility of controlling this spin state with an external in-plane electric field by causing the spin switching. We construct and discuss the ground state magnetic phase diagram involving [Formula: see text] (triplet) state, [Formula: see text] antiferromagnetic state and non-magnetic state and predict the switching possibility with the critical electric field of the order of 0.1 V/Å. We discuss the spin distribution across the nanostructure, finding its concentration along the longest zigzag edge. To model our system of interest, we use the mean-field Hubbard Hamiltonian, taking into account the in-plane external electric field as well as the in-plane magnetic field (in a form of the exchange field from the substrate). We also assess the effect of uniaxial strain on the magnetic phase diagram.
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spelling pubmed-87059842021-12-25 Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study Szałowski, Karol Int J Mol Sci Article Recent experimental studies proved the presence of the triplet spin state in atomically precise heptauthrene nanostructure of nanographene type (composed of two interconnected triangles with zigzag edge). In the paper, we report the computational study predicting the possibility of controlling this spin state with an external in-plane electric field by causing the spin switching. We construct and discuss the ground state magnetic phase diagram involving [Formula: see text] (triplet) state, [Formula: see text] antiferromagnetic state and non-magnetic state and predict the switching possibility with the critical electric field of the order of 0.1 V/Å. We discuss the spin distribution across the nanostructure, finding its concentration along the longest zigzag edge. To model our system of interest, we use the mean-field Hubbard Hamiltonian, taking into account the in-plane external electric field as well as the in-plane magnetic field (in a form of the exchange field from the substrate). We also assess the effect of uniaxial strain on the magnetic phase diagram. MDPI 2021-12-13 /pmc/articles/PMC8705984/ /pubmed/34948161 http://dx.doi.org/10.3390/ijms222413364 Text en © 2021 by the author. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Szałowski, Karol
Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study
title Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study
title_full Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study
title_fullStr Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study
title_full_unstemmed Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study
title_short Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study
title_sort spin state switching in heptauthrene nanostructure by electric field: computational study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8705984/
https://www.ncbi.nlm.nih.gov/pubmed/34948161
http://dx.doi.org/10.3390/ijms222413364
work_keys_str_mv AT szałowskikarol spinstateswitchinginheptauthrenenanostructurebyelectricfieldcomputationalstudy