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- Saha-Dasgupta, Tanusri, et al.
(author)
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Computational design of magnetic metal-organic complexes and coordination polymers with spin-switchable functionalities
- 2014
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In: MRS bulletin. - : Springer Science and Business Media LLC. - 0883-7694 .- 1938-1425. ; 39:7, s. 614-620
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Journal article (peer-reviewed)abstract
- Magnetic metal-organic complexes and coordination polymer frameworks can exhibit a transition between two different spin states of the integrated transition-metal ion, an attribute known as a spin-crossover (SCO) transition. This is a spectacular phenomenon that provides magnetic bi-stability and reversible spin-switchability to the material. Consequently, the magnetic state of the metal-organic center can be externally steered by temperature, pressure, or light irradiation. SCO molecules therefore are promising materials for various technological applications, such as spintronics devices, photo-switches, color displays, and information storage units. In spite of the importance of SCO materials in spintronics and other applications, the materials-specifi c understanding of the SCO phenomenon has remained a challenge. Here we survey recent developments in first-principles computational design of SCO metal-organic materials. A major outcome of recent state-of-the-art investigations is that an accurate quantitative description and even computational design of SCO materials can be provided by density functional theory-based electronic structure calculations combined with ab initio molecular dynamics simulations.
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