Journal
NPJ COMPUTATIONAL MATERIALS
Volume 5, Issue -, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41524-019-0208-x
Keywords
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Funding
- F.R.S.-FNRS
- F.R.S.-FNRS project HTBaSE [PDR-T.1071.15]
- Communate francaise de Belgique through the BATTAB project [RC 14/19-057]
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) [2.5020.11]
- Walloon Region [1117545]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Science, Materials Sciences and Engineering Division [DE-AC02-05-CH11231]
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Materials combining strong ferromagnetism and good semiconducting properties are highly desirable for spintronic applications (e.g., in spin-filtering devices). In this work, we conduct a search for concentrated ferromagnetic semiconductors through high-throughput computational screening. Our screening reveals the limited availability of semiconductors combining ferromagnetism and a low effective mass. We identify the manganese pyrochlore oxide In2Mn2O7 as especially promising for spin transport as it combines low electron effective mass (0.29 m(0)), a large exchange splitting of the conduction band (1.1 eV), stability in air, and a Curie temperature (about 130 K) among the highest of concentrated ferromagnetic semiconductors. We rationalise the high performance of In2Mn2O7 by the unique combination of a pyrochlore lattice favouring ferromagnetism with an adequate alignment of O-2p, Mn-3d, and In-5s forming a dispersive conduction band while enhancing the Curie temperature.
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