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Synergistic computational and experimental discovery of novel magnetic materials

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Abstract

New magnetic materials for energy and information-processing applications are of paramount importance in view of significant global challenges in environmental and information security. The discovery and design of materials requires efficient computational and experimental approaches for high throughput and efficiency. When increasingly powerful computational techniques are combined with special non-equilibrium fabrication methods, the search can uncover metastable compounds with desired magnetic properties. Here we review recent results on novel Fe-, Co- and Mn-rich magnetic compounds with high magnetocrystalline anisotropy, saturation magnetization, and Curie temperature created by combining experiments, adaptive genetic algorithm searches, and advanced electronic-structure computational methods. We discuss structural and magnetic properties of such materials including Co– and/or Fe–X compounds (X = N, Si, Sn, Zr, Hf, Y, C, S, Ti, or Mn), and their prospects for practical applications.

Graphical abstract: Synergistic computational and experimental discovery of novel magnetic materials

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Article information


Submitted
30 Apr 2020
Accepted
03 Jun 2020
First published
08 Jun 2020

Mol. Syst. Des. Eng., 2020, Advance Article
Article type
Review Article

Synergistic computational and experimental discovery of novel magnetic materials

B. Balasubramanian, M. Sakurai, C. Wang, X. Xu, K. Ho, J. R. Chelikowsky and D. J. Sellmyer, Mol. Syst. Des. Eng., 2020, Advance Article , DOI: 10.1039/D0ME00050G

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