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arXiv · 1611.09422

A new class of half-metallic ferromagnets from first principles

Sinead M. Griffin·Jeffrey B. Neaton
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Abstract

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 `ThCr$_{2}$Si$_{2}$' (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 high Curie temperatures through A-site alloying.

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Sinead M. Griffin, Jeffrey B. Neaton. 2017-07-13. A new class of half-metallic ferromagnets from first principles. https://doi.org/10.1103/physrevmaterials.1.044401

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