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Creating Novel Magnetic Compounds with Complementary
Experimental and Computational Methods

Jun 14, 2022
The search for new magnetic materials with high saturation magnetic polarization (Js), magnetocrystalline anisotropy (K1), and Curie temperature (Tc) is important for a wide range of applications including information and energy processing. When increasingly powerful computational techniques are combined with special non-equilibrium fabrication methods, the search can uncover new metastable magnetic compounds. An example of such a search is the prediction of several cobalt-nitride compounds using an adaptive genetic algorithm (AGA) (Fig. 1a). This search has assisted the synthesis of a set of new Co3N compounds, including a hexagonal structure (Fig. 1b), which exhibits an appreciable K1 = 10.1 Mergs/cm3, and a  high Tc >> 550 K (Fig. 1b). Electronic-structure calculations show a magnetic moment of 2.05 μB/Co for Co3N, which is higher than that of hcp Co (1.7 μB/Co) and corresponds to Js = 15.9 kG [2]. Recently, our combined  experimental and computational efforts yielded novel magnetic materials, which posses controllable quantum phase transitions [3], exhibit chiral magnetism with room-temperature skyrmions [4], and  may have spintronics or quantum-information applications.

Authors

J. Chelikowsky, K. Ho, C. Wang, D. Sellmyer, X. Xu

Additional Materials

U.S. National Science Foundation and NSF DMREF, Materials for Our Future

This material is based upon work supported by the U.S. National Science Foundation Award No. 2015237. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the U.S. National Science Foundation. This site is maintained collaboratively by principal investigators with NSF DMREF awards, independent of the NSF.