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Detecting a non-zero electric dipole moment (EDM) in a particle wouldunambiguously signify physics beyond the Standard Model. A potential pathwaytowards this is the detection of a nuclear Schiff moment, the magnitude ofwhich is enhanced by the presence of nuclear octupole deformation. However, dueto the low production rate of isotopes featuring such "pear-shaped" nuclei,capturing, detecting, and manipulating them efficiently is a crucialprerequisite. Incorporating them into synthetic diamond optical crystals canproduce defects with defined, molecule-like structures and isolated electronicstates within the diamond band gap, increasing capture efficiency, enablingrepeated probing of even a single atom, and producing narrow opticallinewidths. In this study, we used density functional theory (DFT) toinvestigate the formation, structure, and electronic properties of crystaldefects in diamond containing $^{229}$Pa, a rare isotope that is predicted tohave an exceptionally strong nuclear octupole deformation. In addition, weidentified and studied stable lanthanide-containing defects with similarelectronic structures as non-radioactive proxies to aid in experimentalmethods. Our findings hold promise for the existence of such defects and cancontribute to the development of a quantum information processing-inspiredtoolbox of techniques for studying rare isotopes.

Rare Isotope-Containing Diamond Color Centers for Fundamental Symmetry Tests