期刊
PHYSICAL REVIEW MATERIALS
卷 1, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.1.044401
关键词
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资金
- Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U. S. Department of Energy [DE-AC02-05-CH11231]
- Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy [DE-AC02-05-CH11231]
- NERSC
- Swiss National Science Foundation Early Postdoctoral Mobility Program
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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