MnBi: a better magnet via computational design

ORAL

Abstract

Using DFT-based methods, we study the magnetic properties of MnBi in the technologically important low-temperature phase. We identify the origin and behavior of the magnetoanisotropy and magnetism versus structure and doping. We perform high-throughput screening for dopants that improve magnetoanisotropy (larger, $c$-axis only -- no reorientations) and magnetization, and chemical and structural stability. We also assess the best-in-class materials for exchange-spring coupled magnet, without the use of rare-earth elements. Experimental assessment of the predictions is also provided. Work was supported by the U.S. Department of Energy, ARPA-E under REACT (0472-1526), using methods develop under support by the Office of Basic Energy Science, Division of Materials Science and Engineering (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the U.S. DOE by Iowa State University under contract DE-AC02-07CH11358.

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Authors

  • Nikolai A. Zarkevich

    • Ames Laboratory

  • Lin-Lin Wang

    • Ames Laboratory
    • Ames Laboratory, U.S. Department of Energy

  • Ichiro Takeuchi

    • University of Maryland - Department of Materials Science and Engineering
    • University of Maryland, College Park
    • Department of Materials Science and Engineering, University of Maryland, College Park, MD 20424
    • Materials Science and Engineering Department, University of Maryland, College Park
    • MSE Department and CNAM, UMD College Park

  • Matthew J. Kramer

    • Ames Laboratory

  • Duane D. Johnson

    • Ames Laboratory and Iowa State University, Ames Iowa
    • Ames Laboratory, U.S. Department of Energy; Department of Materials Science \& Engineering, Iowa State University
    • Ames Laboratory