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      First-principles investigation of competing magnetic interactions in (Mn,Fe)Ru\(_2\)Sn Heusler solid solutions

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          Abstract

          Many Heusler compounds possess magnetic properties well-suited for applications as spintronic materials. The pseudo-binary Mn\(_{0.5}\)Fe\(_{0.5}\)Ru\(_2\)Sn, formed as a solid solution of two full Heuslers, has recently been shown to exhibit exchange hardening suggestive of two magnetic phases, despite existing as a \textit{single} chemical phase. We have performed a first-principles study of the chemical and magnetic degrees of freedom in the Mn\(_{1-x}\)Fe\(_{x}\)Ru\(_2\)Sn pseudo-binary to determine the origin of the unique magnetic behavior responsible for exchange hardening within a single phase. We find a transition from antiferromagnetic (AFM) to ferromagnetic (FM) behavior upon replacement of Mn with Fe, consistent with experimental results. The lowest energy orderings in Mn\(_{1-x}\)Fe\(_{x}\)Ru\(_2\)Sn consist of chemically- and magnetically-uniform (111) planes, with Fe-rich regions preferring FM ordering and Mn-rich regions preferring AFM ordering, independent of the overall composition. Analysis of the electronic structure suggests that the magnetic behavior of this alloy arises from a competition between AFM-favoring Sn-mediated superexchange and FM-favoring RKKY exchange mediated by spin-polarized conduction electrons. Changes in valency upon replacement of Mn with Fe shifts the balance from superexchange-dominated interactions to RKKY-dominated interactions.

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          Author and article information

          Journal
          05 October 2017
          Article
          10.1103/PhysRevB.96.165109
          1710.02089
          7e20d25c-9ac3-465a-ac48-f37dc71d562a

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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          Phys Rev B. 96 (2017) 165109
          14 pages, 9 figures
          cond-mat.mtrl-sci

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