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• W1966267892 abstract "The dielectric response of spin-crossover (SCO) materials is a key property facilitating their use in next-generation information processing technologies. Solid state hybrid density functional theory calculations show that the temperature-induced and strongly hysteretic SCO transition in the Cs+Fe2+[Cr3+(CN−)6] Prussian blue analogue (PBA) is associated with a large change (Δ) in both the static, Δɛ0(HS − LS), and high frequency, Δɛ∞(HS − LS) dielectric constants. The SCO-induced variation in CsFe[Cr(CN)6] is significantly greater than the experimental Δɛ values observed previously in other SCO materials. The phonon contribution, Δɛphon(HS − LS), determined within a lattice dynamics approach, dominates over the clamped nuclei term, Δɛ∞(HS − LS), and is in turn dominated by the low-frequency translational motions of Cs+ cations within the cubic voids of the Fe[Cr(CN)6]− framework. The Cs+ translational modes couple strongly to the large unit cell volume change occurring through the SCO transition. PBAs and associated metal-organic frameworks emerge as a potentially fruitful class of materials in which to search for SCO transitions associated with large changes in dielectric response and other macroscopic properties." @default.
• W1966267892 created "2016-06-24" @default.
• W1966267892 creator A5018390138 @default.
• W1966267892 creator A5083747534 @default.
• W1966267892 date "2014-04-09" @default.
• W1966267892 modified "2023-09-23" @default.
• W1966267892 title "First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue" @default.
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• W1966267892 doi "https://doi.org/10.1063/1.4869864" @default.
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