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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[2] B. Balasubramanian, X. Zhao, C.Z. Wang, K.M. Ho, D.J. Sellmyer et al. Nanoscale, 10, 13011 (2018).
[3] H. Wang, B. Balasubramanian, D. J. Sellmyer, X. Xu et al. Phys. Rev. Mater. 3, 064403 (2019).
[4] B. Balasubramanian, D.J. Sellmyer et al. Appl. Phys. Lett. 108, 152406 (2016).
[5] S.Q. Wu, B. Balasubramanian, C.Z. Wang, K.M. Ho, D.J. Sellmyer et al. J. Phys. D: Appl. Phys. 50, 215005(2017).
[6] M. Sakurai, K.M. Ho, J.R. Chelikowsky et al. Phys. Rev. Mater. 2, 024401 (2018).