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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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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2021
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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. |
format | Online Article Text |
id | pubmed-8705984 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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 |