Identifying candidate hosts for quantum defects via data mining

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29 Scopus citations


Atom-like defects in solid-state hosts are promising candidates for the development of quantum information systems, but despite their importance, the host substrate/defect combinations currently under study have almost exclusively been found serendipitously. Here we systematically evaluate the suitability of host materials by applying a combined four-stage data mining and manual screening process to all entries in the Materials Project database, with literature-based experimental confirmation of band gap values. We identify a total of 541 viable hosts (16 unary and 74 binary) for quantum defect introduction and potential use in quantum information systems. This represents a significant (99.57%) reduction from the total number of known inorganic phases, and the application of additional selection criteria for specific applications will reduce their number even further. The screening principles outlined may easily be applied to previously unrealized phases and other technologically important materials systems.

Original languageEnglish (US)
Article number126
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 1 2020

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications


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