Generalized scaling of spin qubit coherence in over 12,000 host materials

Spin defect centers with long quantum coherence times (T₂) are key solid-state platforms for a variety of quantum applications. Cluster correlation expansion (CCE) techniques have emerged as a powerful tool to simulate the T₂ of defect electron spins in these solid-state systems with good accuracy. Here, based on CCE, we uncover an algebraic expression for T₂ generalized for host compounds with dilute nuclear spin baths under a magnetic field that enables a quantitative and comprehensive materials exploration with a near instantaneous estimate of the coherence time. We investigated more than 12,000 host compounds at natural isotopic abundance and found that silicon carbide (SiC), a prominent widegap semiconductor for quantum applications, possesses the longest coherence times among widegap nonchalcogenides. In addition, more than 700 chalcogenides are shown to possess a longer T₂ than SiC. We suggest potential host compounds with promisingly long T₂ up to 47 ms and pave the way to explore unprecedented functional materials for quantum applications.

CCE calculation codes, calculated datasets, and scripts used in materials exploration have been deposited in Zenodo at https://zenodo.org/record/6323098 (45) and Qresp (https://paperstack.uchicago.edu/paperdetails/62302ab3057dbbfb35b05d52?server=https%3A%2F%2Fpaperstack.uchicago.edu) (46).