High-throughput discovering half-metals from materials magnetic properties database

ORAL

Abstract

Half-metal materials have been found by investigating their magnetism data, such as band gap and spin polarization around the Fermi level. An efficient algorithm has been implemented to create a database to aid discovering materials magnetism properties. With this tool, a series of new half-metals has been obtained. We present this magnetism data as well as how the online database is used.

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Authors

  • Junkai Xue

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Shidong Wang

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Kesong Yang

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Chaitanya Das Pemmaraju

    • School of Physics and CRANN, Trinity College, Dublin-2, Ireland

  • Stefano Sanvitos

    • School of Physics and CRANN, Trinity College, Dublin-2, Ireland

  • Stefano Curtarolo

    • Department of Mechanical Engineering and Materials Science, Duke University