High-throughput search reveals spin defects in CaO
ORAL
Abstract
Recent work estimates CaO to be a suitable host material for quantum applications with a considerable T2 time (34 ms) [1]. However, point defects remain unexplored in this material. Hence, we generate and screen 9077 single and double defects in CaO using the high-throughput ab-initio software ADAQ [2]. One class of defects stands out with their stability, spin-1, and zero-phonon lines. These defects are verified by additional quantum embedding simulations [3]. In this presentation, we explore these defects in detail and show that CaO is an emerging material for quantum applications.
[1] Kanai, S., Heremans, F. J., Seo, H., Wolfowicz, G., Anderson, C. P., Sullivan, S. E., Onizhuk, M., Galli G., Awschalom D. D., & Ohno, H., Generalized scaling of spin qubit coherence in over 12,000 host materials. Proceedings of the National Academy of Sciences, 119(15) (2022)
[2] Davidsson, J., Ivády, V., Armiento, R., & Abrikosov, I. A., ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors. Computer Physics Communications, 269, 108091 (2021)
[3] Sheng, N., Vorwerk, C., Govoni, M., & Galli, G., Green’s Function Formulation of Quantum Defect Embedding Theory. Journal of Chemical Theory and Computation. (2022)
[1] Kanai, S., Heremans, F. J., Seo, H., Wolfowicz, G., Anderson, C. P., Sullivan, S. E., Onizhuk, M., Galli G., Awschalom D. D., & Ohno, H., Generalized scaling of spin qubit coherence in over 12,000 host materials. Proceedings of the National Academy of Sciences, 119(15) (2022)
[2] Davidsson, J., Ivády, V., Armiento, R., & Abrikosov, I. A., ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors. Computer Physics Communications, 269, 108091 (2021)
[3] Sheng, N., Vorwerk, C., Govoni, M., & Galli, G., Green’s Function Formulation of Quantum Defect Embedding Theory. Journal of Chemical Theory and Computation. (2022)
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Publication: Davidsson, J., Vorwerk, C., & Galli, G. (in manuscript)
Presenters
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Joel Davidsson
Linkoping University
Authors
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Joel Davidsson
Linkoping University
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Christian W Vorwerk
University of Chicago
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Giulia Galli
University of Chicago, University of Chicago, Argonne National Laboratory, Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA, Argonne National Laboratory and University of Chicago