Reversible mechanism for spin crossover in transition-metal cyanides
We report the mechanisms for reversible and repeatable spin transition in a Prussian blue analog crystal, KCo[Fe(CN)[subscript 6]], derived from first-principles calculations. The forward and reverse transitions are initiated by metal-to-metal charge transfer, followed by the d-electron rearrangemen...
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/71791 https://orcid.org/0000-0001-5735-0560 https://orcid.org/0000-0002-3230-280X |
| _version_ | 1826212822572335104 |
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| author | Kabir, Mohammad Mukul Van Vliet, Krystyn J. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Kabir, Mohammad Mukul Van Vliet, Krystyn J. |
| author_sort | Kabir, Mohammad Mukul |
| collection | MIT |
| description | We report the mechanisms for reversible and repeatable spin transition in a Prussian blue analog crystal, KCo[Fe(CN)[subscript 6]], derived from first-principles calculations. The forward and reverse transitions are initiated by metal-to-metal charge transfer, followed by the d-electron rearrangement at the Co center. Further, these transitions are strongly correlated with bond lengths within the crystal lattice. Both aspects of this spin crossover are in quantitative agreement with experiments. Moreover, we find that the presence of H[subscript 2]O molecules within this Prussian blue analog crystal is not essential to trigger spin transitions in such materials. |
| first_indexed | 2024-09-23T15:38:47Z |
| format | Article |
| id | mit-1721.1/71791 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:38:47Z |
| publishDate | 2012 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/717912022-09-29T15:12:27Z Reversible mechanism for spin crossover in transition-metal cyanides Kabir, Mohammad Mukul Van Vliet, Krystyn J. Massachusetts Institute of Technology. Department of Materials Science and Engineering Van Vliet, Krystyn J. Kabir, Mohammad Mukul Van Vliet, Krystyn J. We report the mechanisms for reversible and repeatable spin transition in a Prussian blue analog crystal, KCo[Fe(CN)[subscript 6]], derived from first-principles calculations. The forward and reverse transitions are initiated by metal-to-metal charge transfer, followed by the d-electron rearrangement at the Co center. Further, these transitions are strongly correlated with bond lengths within the crystal lattice. Both aspects of this spin crossover are in quantitative agreement with experiments. Moreover, we find that the presence of H[subscript 2]O molecules within this Prussian blue analog crystal is not essential to trigger spin transitions in such materials. National Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (Grant No. DMR-0819762) Presidential Early Career Award for Scientists and Engineers 2012-07-24T20:10:18Z 2012-07-24T20:10:18Z 2012-02 2012-02 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/71791 Kabir, Mukul, and Krystyn Van Vliet. “Reversible Mechanism for Spin Crossover in Transition-metal Cyanides.” Physical Review B 85.5 (2012). ©2012 American Physical Society https://orcid.org/0000-0001-5735-0560 https://orcid.org/0000-0002-3230-280X en_US http://dx.doi.org/10.1103/PhysRevB.85.054431 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Kabir, Mohammad Mukul Van Vliet, Krystyn J. Reversible mechanism for spin crossover in transition-metal cyanides |
| title | Reversible mechanism for spin crossover in transition-metal cyanides |
| title_full | Reversible mechanism for spin crossover in transition-metal cyanides |
| title_fullStr | Reversible mechanism for spin crossover in transition-metal cyanides |
| title_full_unstemmed | Reversible mechanism for spin crossover in transition-metal cyanides |
| title_short | Reversible mechanism for spin crossover in transition-metal cyanides |
| title_sort | reversible mechanism for spin crossover in transition metal cyanides |
| url | http://hdl.handle.net/1721.1/71791 https://orcid.org/0000-0001-5735-0560 https://orcid.org/0000-0002-3230-280X |
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