Microscopic electroelastic modeling of a spin transition with symmetry breaking
A theoretical approach combining Monte-Carlo and molecular-dynamics techniques is developed to deal with the structural anisotropy upon the spin transition in molecular materials. The simulations were done on a 2D lattice, where the cells have two structural symmetries: square-shaped (non-degenerate...
محفوظ في:
| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | |
| منشور في: |
2021
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| الوصول للمادة أونلاين: | http://hdl.handle.net/20.500.12458/451 |
| الوسوم: |
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| _version_ | 1857415063953997824 |
|---|---|
| author | Slimani, Ahmed |
| author2 | Boukheddaden, Kamel |
| author2_role | author |
| author_facet | Slimani, Ahmed Boukheddaden, Kamel |
| author_role | author |
| dc.creator.none.fl_str_mv | Slimani, Ahmed Boukheddaden, Kamel |
| dc.date.none.fl_str_mv | 2021-06-17T06:26:34Z 2021-06-17T06:26:34Z 2021 |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | Journal of Applied Physics, vol 129, no 17, 2021, pp1-13 http://hdl.handle.net/20.500.12458/451 10.1063/5.0045860 |
| dc.language.none.fl_str_mv | en |
| dc.relation.none.fl_str_mv | Journal of Applied Physics 17 129 1 13 |
| dc.title.none.fl_str_mv | Microscopic electroelastic modeling of a spin transition with symmetry breaking |
| dc.type.none.fl_str_mv | Controlled Vocabulary for Resource Type Genres::text::periodical::journal::contribution to journal::journal article |
| description | A theoretical approach combining Monte-Carlo and molecular-dynamics techniques is developed to deal with the structural anisotropy upon the spin transition in molecular materials. The simulations were done on a 2D lattice, where the cells have two structural symmetries: square-shaped (non-degenerated) at a low spin (LS) state and a diamond-shaped (degenerated) at a high spin (HS) state. We investigated the thermally induced spin transition and the relaxation of a metastable HS state trapped at low temperatures. We demonstrated that the structural parameters have a crucial impact on the spin transition, and by adjusting the lattice and the elastic parameters, we were able to generate a two-step thermally induced spin transition. The analysis of magnetic and structural properties pointed out that the symmetry breaking reduces significantly the cooperativity between the lattice’s cells. The maps of the difference between cell diagonals reveal an auto-organized HS lattice with an alternation of different symmetries over the state, confirming the symmetry breaking when switching from an LS to HS state. The mechanical relaxation of an LS lattice containing HS defects shows an anisotropic distribution of the elastic energy, channelized over the shortest paths toward the borders of the lattice. The interaction between two HS defects placed in a LS lattice is as well investigated as a function of their separating distance for different symmetries of the HS state. We demonstrated that the HS symmetry impacts the HS/LS elastic barrier as well as the dependence of the relaxed elastic energy on the distance separating two HS defects introduced in an LS lattice |
| id | sorbonner_88073204b6f37c3ca017cd93ededdd5f |
| identifier_str_mv | Journal of Applied Physics, vol 129, no 17, 2021, pp1-13 10.1063/5.0045860 |
| language_invalid_str_mv | en |
| network_acronym_str | sorbonner |
| network_name_str | Sorbonne University Abu Dhabi repository |
| oai_identifier_str | oai:depot.sorbonne.ae:20.500.12458/451 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| spelling | Microscopic electroelastic modeling of a spin transition with symmetry breakingSlimani, AhmedBoukheddaden, KamelA theoretical approach combining Monte-Carlo and molecular-dynamics techniques is developed to deal with the structural anisotropy upon the spin transition in molecular materials. The simulations were done on a 2D lattice, where the cells have two structural symmetries: square-shaped (non-degenerated) at a low spin (LS) state and a diamond-shaped (degenerated) at a high spin (HS) state. We investigated the thermally induced spin transition and the relaxation of a metastable HS state trapped at low temperatures. We demonstrated that the structural parameters have a crucial impact on the spin transition, and by adjusting the lattice and the elastic parameters, we were able to generate a two-step thermally induced spin transition. The analysis of magnetic and structural properties pointed out that the symmetry breaking reduces significantly the cooperativity between the lattice’s cells. The maps of the difference between cell diagonals reveal an auto-organized HS lattice with an alternation of different symmetries over the state, confirming the symmetry breaking when switching from an LS to HS state. The mechanical relaxation of an LS lattice containing HS defects shows an anisotropic distribution of the elastic energy, channelized over the shortest paths toward the borders of the lattice. The interaction between two HS defects placed in a LS lattice is as well investigated as a function of their separating distance for different symmetries of the HS state. We demonstrated that the HS symmetry impacts the HS/LS elastic barrier as well as the dependence of the relaxed elastic energy on the distance separating two HS defects introduced in an LS lattice2021-06-17T06:26:34Z2021-06-17T06:26:34Z2021Controlled Vocabulary for Resource Type Genres::text::periodical::journal::contribution to journal::journal articleapplication/pdfJournal of Applied Physics, vol 129, no 17, 2021, pp1-13http://hdl.handle.net/20.500.12458/45110.1063/5.0045860enJournal of Applied Physics17129113oai:depot.sorbonne.ae:20.500.12458/4512023-12-05T06:08:17Z |
| spellingShingle | Microscopic electroelastic modeling of a spin transition with symmetry breaking Slimani, Ahmed |
| title | Microscopic electroelastic modeling of a spin transition with symmetry breaking |
| title_full | Microscopic electroelastic modeling of a spin transition with symmetry breaking |
| title_fullStr | Microscopic electroelastic modeling of a spin transition with symmetry breaking |
| title_full_unstemmed | Microscopic electroelastic modeling of a spin transition with symmetry breaking |
| title_short | Microscopic electroelastic modeling of a spin transition with symmetry breaking |
| title_sort | Microscopic electroelastic modeling of a spin transition with symmetry breaking |
| url | http://hdl.handle.net/20.500.12458/451 |