Creating Novel Magnetic Compounds with Complementary
Experimental and Computational Methods

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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

Designing Materials to Revolutionize and Engineer our Future (DMREF)