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.

–

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