In this work [C E Patrick, S Kumar et al., Phys. Rev. Materials 1, 02411 (2017)] we use “first-principles” computational modelling (where the models have no adjustable fitting parameters and rely solely on quantum mechanics) to explain experimental measurements on the magnetic materials YCo₅ and GdCo₅. We aimed to get the best possible understanding by doing measurements on materials which were grown in our laboratory, as a function of temperature and applied magnetic field, for comparison with the models to ensure they were giving a correct picture of the behaviour. A distinctive feature of our calculations is that we can describe the effects of changing the temperature, which is surprisingly difficult to do with first-principles modelling, but essential when comparing models with experiments. This paper is the first output from the PRETAMAG project, an EPSRC-funded collaboration between theorists and experimentalists based at the Universities of Warwick and Birmingham and STFC Daresbury.

Journal Reference: "Rare-earth/transition-metal magnetic interactions in pristine and (Ni,Fe)-doped YCo5 and GdCo5"

by Christopher E. Patrick, Santosh Kumar, Geetha Balakrishnan, Rachel S. Edwards, Martin R. Lees, Eduardo Mendive-Tapia, Leon Petit and Julie B. Staunton

Phys. Rev. Materials 1, 02411 (2017), DOI 10.1103/PhysRevMaterials.1.024411