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Computational modelling of itinerant electrons and fluctuating local moments in magnetic materials - permanent magnets, caloric effects and spintronics

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When external stimuli or varying temperature alter its magnetic properties a metal’s complex electronic fluid with its emergent magnetic ‘local moments’ transforms. The coupled itinerant electrons and more localised spin degrees of freedom have a profound effect on structure, electronic transport, and so on. Over the last few years the Density Functional Theory-based Disordered Local Moment Theory (DLM) has proved to be a successful method [1-4] to describe magnetic materials from this standpoint. The theory will be described and shown to provide a free energy function of local moment order parameters, determined by and affecting the underlying spin-polarised electronic structure of a material. The versatility of the approach will be illustrated by recent applications to the magnetic order and its link to the Fermi surfaces of the heavy rare earth metals [3], the tricritical metamagnetism in frustrated antiferromagnets [5,6] with rich magnetic-strain phase diagrams and associated caloric effects, and finally to the magnetic properties of rare earth – transition metal permanent magnets such as SmCo5 [4,5] focussing on intrinsic temperature dependent ferrimagnetism, saturation magnetisation and magnetic anisotropy.

[1] B.L.Gyorffy et al., J.Phys. F 15 , 1337, (1985) [2] J.B. Staunton et al., Phys. Rev. B 89 ,054427, (2014) [3] E. Mendive-Tapia and J. B. Staunton, Phys. Rev. Lett. 118, 197202, (2017) [4] C. E. Patrick et al., Phys. Rev. Lett. 120, 097202, (2018) [5] C. E. Patrick and J.B. Staunton, Phys. Rev. B 97 , 224415 (2018) [6] J. Zemen, E. Mendive-Tapia et al., Phys. Rev. B 95 , 184438, (2017).

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