Multifunctionality in spin crossover materials

Gaspar, Ana B.; Ksenofontov, Vadim; Seredyuk, Maksym; Gütlich, Philipp

doi:10.1016/j.ccr.2005.04.028

Cited by 349 publications

(168 citation statements)

References 97 publications

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“…Given the growing interest in inorganic materials, such as metal-organic frameworks 34 and spin crossover materials [35][36][37] , accurate prediction of spin-state ordering within pure DFT approximations is highly desirable. Current periodic studies rely on approximate delocalization error correction through the so-called DFT+U approach [38][39][40] , which we have shown to yield accurate spin-state ordering in a range of molecular systems.…”

Section: Introductionmentioning

confidence: 99%

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering

2017

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Prediction of spin-state ordering in transition metal complexes is essential for understanding catalytic activity and designing functional materials. Semi-local approximations in density functional theory, such as the generalized-gradient approximation (GGA), suffer from several errors notably including delocalization error that give rise to systematic bias for more covalently bound low-spin electronic states. Incorporation of exact exchange is known to counteract this bias, instead favoring high-spin states, in a manner that has recently been identified to be ligand-field dependent. In this work, we introduce a tuning strategy to identify the effect of incorporating the Laplacian of the density (i.e., a meta-GGA) in exchange on spinstate ordering. We employ a diverse test set of M(II) and M(III) first-row transition metal ions from Ti to Cu as well as octahedral complexes of these ions with ligands of increasing field strength (i.e., H 2 O, NH 3 , and CO). We show that the sensitivity of spin-state ordering to meta-GGA exchange is highly ligand-field dependent, stabilizing high-spin states in strong-field (i.e., CO) cases and stabilizing low-spin states in weak-field (i.e., H 2 O, NH 3 , and isolated ions) cases. This diverging behavior leads to generally improved treatment of isolated ions and strong field complexes over a standard GGA but worsened treatment for the hexa-aqua or hexa-ammine complexes. These observations highlight the sensitivity of functional performance to subtle changes in chemical bonding.2

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Section: Introductionmentioning

confidence: 99%

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering

2017

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“…More recently attention has turned to other potential applications for the spin-crossover phenomenon, with several groups preparing multifunctional spincrossover materials that combine a thermal spin-transition with another physical property [3].…”

Section: Introductionmentioning

confidence: 99%

Four new spin-crossover salts of [Fe(3-bpp)2]2+ (3-bpp=2,6-bis[1H-pyrazol-3-yl]pyridine)

et al. 2013

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“…We will start from results obtained on bulk powders and crystals, then reduce the scale to thin films and nanoparticles and associated devices, and finally to single molecules. We aim this review to be exhaustive, which is the main difference with respect to other recent reviews on this topic with more specific scopes [24][25][26]. It should be noted that conceptually rather similar Prussian blue analogue systems have been also studied recently for their electrical properties [27][28][29][30][31], but we will not embrace this topic in the present review.…”

Section: Introductionmentioning

confidence: 99%

Charge Transport and Electrical Properties of Spin Crossover Materials: Towards Nanoelectronic and Spintronic Devices

et al. 2016

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Abstract:In this paper, we present a comprehensive review of research on electrical and charge transport properties of spin crossover complexes. This includes both the effect of spin-state switching on the dielectric permittivity and electrical conductivity of the material and vice versa the influence of an applied electrical field (or current) on the spin-state of the system. The survey covers different size scales from bulk materials and thin films to nanoparticles and single molecules and embraces the presentation of several device prototypes and hybrid materials as well.

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Multifunctionality in spin crossover materials

Cited by 349 publications

References 97 publications

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering

Four new spin-crossover salts of [Fe(3-bpp)2]2+ (3-bpp=2,6-bis[1H-pyrazol-3-yl]pyridine)

Charge Transport and Electrical Properties of Spin Crossover Materials: Towards Nanoelectronic and Spintronic Devices

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