Reversible mechanism for spin crossover in transition-metal cyanides
Name
Kabir-2012-Reversible mechanism for spin crossover in transition-metal cyanides.pdf
Size
338.8 KB
Format
Adobe PDF
Checksum (MD5)
391643291a03f97755046ed00f9ecfc7
Author(s)
Kabir, Mohammad Mukul
Van Vliet, Krystyn J.
Date Issued
February 2012
Journal
Physical Review B
Publisher
American Physical Society
Citation
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
Version
Final published version
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
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.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1103/PhysRevB.85.054431
