Identifying candidate hosts for quantum defects via data mining

Atom-like defects in solid-state hosts are promising candidates for quantum information systems, yet most host/defect combinations have been found serendipitously. This work systematically evaluates host materials by applying a four-stage data-mining and manual screening process to the Materials Project database, with literature-based experimental confirmation of band gaps. The study identifies 541 viable host phases (16 unary and 74 binary among them) for quantum defect introduction, a 99.57% reduction from all known inorganic phases. Additional application-specific criteria can further narrow this set. The outlined screening principles are broadly applicable to unrealized phases and other technologically important materials.

Austin M. Ferrenti, Nathalie P. de Leon, Jeff D. Thompson, Robert J. Cava