Using density functional theory to describe slowly varying fluctuations at finite temperatures: local magnetic moments in Gd and the 'not so local' moments of Ni

摘要

We briefly describe the density functional theory (DFT)-based 'disordered local moment' (DLM) picture for magnetism at finite temperatures. It shows how relatively slowly fluctuating local moments can emerge from the interacting electrons of many materials. Such entities have rigid magnitudes and fluctuate their orientations from atomic site to atomic site on a timescale long compared to other electronic times. We illustrate this theory with calculations of the magnetocaloric effect in Gd where we find excellent agreement with experiments. Fluctuating moments do not appear to establish naturally over such small regions for some other materials. We show how the DFT-DLM theory can be extended to these materials with the use of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation (KKR-NLCPA) to allow for more extensive, slow magnetic fluctuations. We present the first application of this approach by revisiting the description of the magnetic fluctuations prevalent in the paramagnetic state of nickel. We find that local moments can emerge above T_c and that these form coherently over small clumps of atomic sites (4-8 sites).