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 `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. 
Sinead M. Griffin and Jeffrey B. Neaton
cond-mat.mtrl-sci