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A publication by the Organic Spintronics Team (OST) revising the established method for calculation of molecular spin admixture parameters from first-principles electronic structure theory has been accepted for publication in Physical Review B. Spin states in a semi-conductor or molecule are a mixture of up and down, because of spin-orbit coupling (SOC). Spin admixture is one of the main ways in which SOC influences the spin dynamics in a molecular material.

The revised method for calculating spin admixture improves on a number of approximations made in the previous method, resulting in greater accuracy and transferability. Still, this method relies on efficient, standard electronic structure theory only, making it easy to implement, and suitable for large-scale calculations.

A publication by the Organic Spintronics Team (OST) has been published in the Journal of Physical Chemistry C.
This paper presents an application of the recently developed technique for predictions of spin-admixture in molecules. As a computationally robust and efficient, "high-throughput" technique, it is used to describe general trends of in the spin admixture of several classes of molecules, from complex single-molecule magnets to organic polymers. The results emphasize the often counterintuitive variations of molecular spin-orbit coupling with molecular chemical composition and structure.

A joint publication by the Organic Spintronics Team (OST) and collaborators from the ERC Synergy Project, the Max-Planck Institute for Polymer Research in Mainz and the University in Mons (Belgium) has been published in Nature Physics.
This paper presents a novel experimental perspective on spin and charge dynamics in high-mobility polymers, supported by calculations of the spin admixture distribution in realistic, large-scale polymer morphology models performed by the OST.

A joint publication by the Organic Spintronics Team and other ERC Synergy Project collaborators has been published in Nature Electronics. This paper presents experimental measurements of extremely long spin diffusion lengths in high-mobility organic polymer materials.
Modeling by the Organic Spintronics Team explains this finding in terms of the weak up-down spin mixing found in planar conjugated polymers with weak spin-orbit coupling.