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Topological materials discovery using electron filling constraints

Nature Physics volume 14, pages 55–61 (2018)Cite this article

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Abstract

Nodal semimetals are classes of topological materials that have nodal-point or nodal-line Fermi surfaces, which give them novel transport and topological properties. Despite being highly sought after, there are currently very few experimental realizations, and identifying new materials candidates has mainly relied on exhaustive database searches. Here we show how recent studies on the interplay between electron filling and nonsymmorphic space-group symmetries can guide the search for filling-enforced nodal semimetals. We recast the previously derived constraints on the allowed band-insulator fillings in any space group into a new form, which enables effective screening of materials candidates based solely on their space group, electron count in the formula unit, and multiplicity of the formula unit. This criterion greatly reduces the computation load for discovering topological materials in a database of previously synthesized compounds. As a demonstration, we focus on a few selected nonsymmorphic space groups which are predicted to host filling-enforced Dirac semimetals. Of the more than 30,000 entires listed, our filling criterion alone eliminates 96% of the entries before they are passed on for further analysis. We discover a handful of candidates from this guided search; among them, the monoclinic crystal Ca2Pt2Ga is particularly promising.

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Figure 1: Filling criterion for (semi-)metals.
Figure 2: Guided search for filling-enforced semimetals using the electron filling criterion.
Figure 3: Filling-enforced Dirac semimetal candidate Ca2Pt2Ga.
Figure 4: Band structures for additional filling-enforced Dirac semimetal candidates.
Figure 5: Characterization of the filling-enforced Dirac-ring semimetal candidate CaPtGa.

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Acknowledgements

We thank H. Watanabe and M. P. Zaletel for collaboration on earlier works and helpful comments on the manuscript. We also thank T. Smidt for helpful discussions. R.C. and J.B.N. were supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under DOE Contract no. DE-AC02-05CH11231. Portions of the high-throughput workflow development were additionally supported by the Materials Project (Grant no. EDCBEE) through the US Department of Energy (DOE), Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC02-05CH11231. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the US Department of Energy, and Laboratory Directed Research and Development Program at the Lawrence Berkeley National Laboratory, under Contract no. DE-AC02-05CH11231. A.V. and H.C.P. were supported by NSF DMR-141134 and ARO MURI Program W911NF-12-1-0461. We also thank NERSC for computational resources. A.V. and R.C. were also partly funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under Contract no. DE-AC02-05-CH11231 (Quantum Materials program KC2202).

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Author notes

  1. Ru Chen and Hoi Chun Po: These authors contributed equally to this work.

Authors and Affiliations

  1. Department of Physics, University of California, Berkeley, California 94720, USA

    Ru Chen, Hoi Chun Po, Jeffrey B. Neaton & Ashvin Vishwanath

  2. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

    Ru Chen & Jeffrey B. Neaton

  3. Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA

    Hoi Chun Po & Ashvin Vishwanath

  4. Kavli Energy Nanosciences Institute, Berkeley, California 94720, USA

    Jeffrey B. Neaton

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R.C. and H.C.P. performed the calculations and analysis, and contributed equally to this work. J.B.N. and A.V. supervised the project.

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Correspondence to Hoi Chun Po.

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Chen, R., Po, H., Neaton, J. et al. Topological materials discovery using electron filling constraints. Nature Phys 14, 55–61 (2018). https://doi.org/10.1038/nphys4277

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