Journal
MOLECULAR SYSTEMS DESIGN & ENGINEERING
Volume 5, Issue 6, Pages 1098-1117Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0me00050g
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Funding
- U.S. National Science Foundation -Designing Materials to Revolutionize and Engineer our Future: Sustainable Chemistry, Engineering, and Materials (NSF-DMREF: SusChEM) [1729202, 1729288, 1729677]
- U.S. Department of Energy (DOE) [DE-FG02-04ER46152]
- U.S. NSF [NNCI-1542182]
- Nebraska Research Initiative (NRI)
- U.S DOE, Basic Energy Sciences, Division of Materials Science and Engineering [DEAC02-07CH11358]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1729202, 1729677, 1729288] Funding Source: National Science Foundation
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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.
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