Month: October 2019

08.10.2019 – Publication by Organic Spintronics Team published in Phys. Rev. B

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.

Molecules in which the new spin admixture method has been evaluated. a) Benzene and thiophene, b) biphenyl, and c) M-phthalocyanines, for M = VO, Mn, Co, Cu.

01.10.2019 – Betrand Dupe leaves INSPIRE to join FNRS in Belgium

The group would like to congratulate Bertrand, who will start in October his new position at Chercheur Qualifié at the Fond National de Recherche Scientifique (FNRS) in Belgium. He will be associated with the University of Liège in the Quantum Materials (Q-mat) research unit, which is part of the Complex and Entangled Systems from Atoms to Materials department (CESAM). He will be establishing and building a group focusing on developing computational methods and researching magnetism and metals looking at skyrmion physics, transport and superconductivity.