Research ArticleCONDENSED MATTER PHYSICS

High-throughput search for magnetic and topological order in transition metal oxides

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Science Advances  09 Dec 2020:
Vol. 6, no. 50, eabd1076
DOI: 10.1126/sciadv.abd1076
  • Table 1 Candidate tetragonal ferromagnetic topological semimetals and axion insulators.

    N/A, not available.

    MaterialSpace groupMaterials Project IDEnergy above hull (meV/atom)4
    CuFe2O4I41/amdN/AN/A1
    CrO2P42/mnmmp-19177633
    Sr3CaFe4O12*P4/mmmmp-1076424143
    Mn3O4F2*P42/mnmmp-780777762
    Sr2La2Mn4O11I4/mmmmp-1218776652
    Mn2PO5*I41/amdmp-754106271
    Sr5Mn5O13P4/mmp-60388822
    CaV2O4*I41/amdmvc-10887312
    CdNi2O4*I41/amdmp-75634102
    Cr2TeO6P42/mnmmp-2135502
    CuCr2O4I41/amdmp-1103973131
    LiNiO2*I41/amdmp-770635172
    VMg2O4*I41/amdN/AN/A2

    *Theoretical materials that have not yet been experimentally synthesized.

    • Table 2 Candidate antiferromagnetic topological insulators.

      MaterialSpace groupMaterials
      Project ID
      Energy
      above hull
      (meV/atom)
      2
      FeMoClO4P4/nmmmp-231236(1;100)
      MnMoO4P2/cmp-194555(1;001)
      Ca2MnO3*I4/mmmmp-122732427(1;000)
      SrV3O7Pmmnmp-5107253(1;010)
      Li2TiVO4*P2/mmp-75981319 (1;001)

      *Theoretical materials that have not yet been experimentally synthesized.

      Supplementary Materials

      • Supplementary Materials

        High-throughput search for magnetic and topological order in transition metal oxides

        Nathan C. Frey, Matthew K. Horton, Jason M. Munro, Sinéad M. Griffin, Kristin A. Persson, Vivek B. Shenoy

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        This PDF file includes:

        • Magnetic ordering classifier interpretation and validation
        • Magnetic topological quantum material candidates
        • Magnetic topological phase ML classifier
        • Tables S1 to S5
        • Figs. S1 to S4
        • References

        Files in this Data Supplement:

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