Local structure and dynamics in MPt(CN)6 Prussian blue analogues
Elodie Harbourne,
Helena Barker,
Quentin Guéroult
et al.
Abstract:We use a combination of X-ray pair distribution function (PDF) measurements, lattice dynamical calculations, and ab initio density functional theory (DFT) calculations to study local structure and dynamics in various MPt(CN)6 Prussian blue analogues. In order to link directly the local distortions captured by the PDF with the lattice dynamics of this family, we develop and apply a new `interaction-space' PDF refinement approach. This approach yields effective harmonic force constants, from which the (experimen… Show more
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