Synergistic computational and experimental discovery of novel magnetic materials

Balamurugan Balasubramanian, Masahiro Sakurai, Cai Zhuang Wang, Xiaoshan Xu, Kai Ming Ho, James R. Chelikowsky, David J. Sellmyer

Research output: Contribution to journalReview articlepeer-review

5 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1098-1117
Number of pages20
JournalMolecular Systems Design and Engineering
Issue number6
StatePublished - Jul 1 2020

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)
  • Biomedical Engineering
  • Energy Engineering and Power Technology
  • Process Chemistry and Technology
  • Industrial and Manufacturing Engineering
  • Materials Chemistry


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