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Computational desig...
Computational design of magnetic metal-organic complexes and coordination polymers with spin-switchable functionalities
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Saha-Dasgupta, Tanusri (författare)
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- Oppeneer, Peter M. (författare)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2014-07-15
- 2014
- Engelska.
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Ingår i: MRS bulletin. - : Springer Science and Business Media LLC. - 0883-7694 .- 1938-1425. ; 39:7, s. 614-620
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
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- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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