Ab initio theory of the Gibbs free energy and a hierarchy of local moment correlation functions in itinerant electron systems: The magnetism of the ${\mathrm{Mn}}_{3}A$ materials class

Eduardo Mendive-Tapia and Julie B. Staunton, Phys. Rev. B 99, 144424 (2019) – Published 25 April 2019. https://doi.org/10.1103/PhysRevB.99.144424

Phase diagrams and the temperature and field dependence of complex magnetic materials are described here by an $abinitio$ theory. Consideration of fluctuating local degrees of freedom (‘local moments’), emerging from a material’s interacting itinerant electrons, produces naturally a picture of multisite magnetic interactions. Accurate prediction of the order of transitions and the role of both electronic and magnetoelastic effects in the Gibbs free energy coefficients are demonstrated by application to the widely varying frustrated magnetism of Mn${}_3$$A$ .

This paper appears as a highlight in the latest version of Physical Review B as an Editor's Suggestion.