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The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials
http://hdl.handle.net/2237/00031415
http://hdl.handle.net/2237/000314153c600636-da82-4a7f-9506-590b98c9d91b
名前 / ファイル | ライセンス | アクション |
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ncomms5411 (1.4 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2020-01-29 | |||||
タイトル | ||||||
タイトル | The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials | |||||
言語 | en | |||||
著者 |
Vela, Sergi
× Vela, Sergi× Mota, Fernando× Deumal, Mercè× Suizu, Rie× Shuku, Yoshiaki× Mizuno, Asato× Awaga, Kunio× Shiga, Motoyuki× Novoa, Juan J× Ribas-Arino, Jordi |
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アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | Nature Communications articles are published open access under a CC BY license (Creative Commons Attribution 4.0 International License). | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Magnetic properties and materials | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Phase transitions and critical phenomena | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Thermodynamics | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The neutral radical 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA) is a prototype of molecule-based bistable materials. TTTA crystals undergo a first-order phase transition between their low-temperature diamagnetic and high-temperature paramagnetic phases, with a large hysteresis loop that encompasses room temperature. Here, based on ab initio molecular dynamics simulations and new X-ray measurements, we uncover that the regular stacking motif of the high-temperature polymorph is the result of a fast intra-stack pair-exchange dynamics, whereby TTTA radicals continually exchange the adjacent TTTA neighbour (upper or lower) with which they form an eclipsed dimer. Such unique dynamics, observed in the paramagnetic phase within the whole hysteresis loop, is the origin of a significant vibrational entropic gain in the low-temperature to high-temperature transition and thereby it plays a key role in driving the phase transition. This finding provides a new key concept that needs to be explored for the rational design of novel molecule-based bistable magnetic materials. | |||||
言語 | en | |||||
出版者 | ||||||
出版者 | Nature | |||||
言語 | en | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
出版タイプ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1038/ncomms5411 | |||||
ISSN(Online) | ||||||
収録物識別子タイプ | EISSN | |||||
収録物識別子 | 2041-1723 | |||||
書誌情報 |
en : Nature Communications 巻 5, 号 1, p. 4411, 発行日 2014-07-11 |
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値 | publisher |