Creating Novel Magnetic Compounds with Complementary Experimental and Computational Methods

New materials discovery has governed the development of science and technology for decades. In particular, the search for new magnetic compounds is important to satisfy ever-increasing demand for magnets with a wide range of applications including spintronics, data storage, hybrid vehicles, and wind turbines. This requires efficient computational and experimental approaches for high throughput and efficiency [1]. When increasingly powerful computational techniques are combined with special fabrication methods far from equilibrium, the search also can uncover new metastable magnetic compounds [2-6]. This talk will focus on the development of novel magnetic compounds with high magnetocrystalline anisotropy, magnetization, and Curie temperature by combining experiments, an adaptive genetic algorithm search, and electronic-structure calculations. Magnetism of novel compounds such as Fe_3+xCo_3-xTi₂, Co₃N, Fe₂CoC, and Co₃Si will be discussed in terms of intrinsic atomic-scale and extrinsic nanoscale effects. This research is done in collaboration with D.J. Sellmyer, C.Z. Wang, K.M. Ho, X. Xu, and J. R. Chelikowsky.
References
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[6] M. Sakurai, K.M. Ho, J.R. Chelikowsky et al. Phys. Rev. Mater. 2, 024401 (2018).