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 published 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.
