Two-component mechanism of a reversible photo-induced phase transition in Co-Fe Prussian blue analogues

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Abstract
A novel mechanism is proposed for the reversible photo-induced magnetization observed in Prussian blue analogues, K$_{1-2x}$Co$_{1+x}$Fe(CN)$_6$. An ab initio quantum chemical approach is used to calculate the potential energies of Co-centered clusters with various numbers of nearest neighbor Fe vacancies. The obtained potentials as functions of the relevant lattice coordinate (Co-N bond length) indicate that the forward change (magnetization) is initiated by visible light excitation around the Co sites adjacent to an Fe vacancy, while the backward change (demagnetization) is triggered by near-infrared excitation around the Co site fully surrounded by Fe atoms. The present mechanism suggests an effective strategy to realize a reversible photoinduced phase transition by using a two-component mixed crystal in a wide sense.

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