### Session F16: Focus Session: High Magnetic Anisotropy Materials

8:00 AM–11:00 AM, Tuesday, March 19, 2013
Room: 318

Chair: Randy Dumas, Gothenburg University, Sweden

Abstract ID: BAPS.2013.MAR.F16.13

### Abstract: F16.00013 : MnBi: a better magnet via computational design

10:24 AM–10:36 AM

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#### Authors:

Nikolai A. Zarkevich
(Ames Laboratory)

Lin-Lin Wang
(Ames Laboratory)

Ichiro Takeuchi
(University of Maryland, College Park)

Matthew J. Kramer
(Ames Laboratory)

Duane D. Johnson
(Ames Laboratory)

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.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2013.MAR.F16.13