Please use this identifier to cite or link to this item: https://idr.l3.nitk.ac.in/jspui/handle/123456789/15767
Title: Pressure-driven structural and spin-state transition in a Hofmann clathrate coordination polymer
Authors: Reddy I.R.
Oppeneer P.M.
Tarafder K.
Issue Date: 2021
Citation: Journal of Magnetism and Magnetic Materials Vol. 524 , , p. -
Abstract: Hofmann-type organometallic frameworks are well known for their porous crystal structure, exhibiting interesting electronic, optical, and magnetic properties, and are therefore considered as promising materials for various technological applications. Here, using density functional theory+U (DFT+U) calculations, we investigate the spin-state transition in a newly synthesized Hofmann clathrate, namely the Fe{OS(CH3)2}2{Ag(CN)2}2 complex, by applying hydrostatic pressure as an external perturbation. Our study reveals that under a relatively low isotropic hydrostatic pressure, the complex exhibits a reversible spin switching, whereas it undergoes a structural phase transition when the pressure is larger and anisotropic. The spin state of the Fe atom in the Hofmann clathrate complex transforms from high spin to intermediate spin state under anisotropic compression of the lattice parameters. The coordination polymer complex remains a magnetic semiconductor after the pressure-driven structural transformation. © 2020 Elsevier B.V.
URI: https://doi.org/10.1016/j.jmmm.2020.167637
http://idr.nitk.ac.in/jspui/handle/123456789/15767
Appears in Collections:1. Journal Articles

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