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Pressure and Temperature Control of Spin-Switchable Metal-Organic Coordination Polymers from Ab Initio Calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 109, no 7, 077203- p.Article in journal (Refereed) Published
Abstract [en]

We explore a combination of density-functional theory with supplemented Coulomb U (DFT + U) and ab initio molecular dynamics simulations to investigate the spin-crossover (SCO) phenomenon in coordination polymers. We demonstrate the applicability of the method for the case of bimetallic metal-organic framework Fe-2[Nb(CN)(8)] center dot (4-pyridinealdoxime)(8) center dot 2H(2)O [see S. Ohkoshi et al. Nat. Chem. 3, 564 (2011)]. Our study shows that this approach is capable of capturing the SCO transitions driven by pressure as well as temperature. In addition to discovering novel spin-state transitions, magnetic states involving changes in the long-range magnetic ordering pattern are achieved, thereby offering the tunability of spin states as well as the long-range order of the spins. We compare the SCO transition in the Fe-based framework with a computer designed Mn-based variant.

Place, publisher, year, edition, pages
2012. Vol. 109, no 7, 077203- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-182027DOI: 10.1103/PhysRevLett.109.077203ISI: 000307709400040OAI: oai:DiVA.org:uu-182027DiVA: diva2:559168
Available from: 2012-10-08 Created: 2012-10-02 Last updated: 2017-12-07Bibliographically approved

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Tarafder, KartickOppeneer, Peter M.

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