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Hideo Ohno, David Awschalom, Giulia Galli, Joseph Heremans

10.48550/arXiv.2102.02986

Spin defect centers with long quantum coherence times (T2) are key solid-state platforms for a variety of quantum applications. Recently, 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, which enables a quantitative and comprehensive materials exploration with a near instantaneous estimate of the coherence. We investigate more than 12,000 host compounds at natural isotopic abundance, and find that silicon carbide (SiC), a prominent widegap semiconductor for quantum applications, possesses the longest coherence times among widegap non-chalcogenides. In addition, more than 700 chalcogenides are shown to possess a longer T2 than SiC. We suggest new potential host compounds with promisingly long T2 up to 47 ms, and pave the way to explore unprecedented functional materials for quantum applications.