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Prediction of a new class of half-metallic ferromagnets from first principles


Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the ThCr2Si2 (122) structure (isostructural and containing elements common with Fe pnictide-based superconductors) can exhibit HMFM. Here, we use ab initio density functional theory calculations to understand the onset of half-metallicity in this family of materials and explain the appearance of ferromagnetism at a quantum critical point. We also predict new candidate materials with HMFM and potentially high Curie temperatures through A-site alloying.

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