Speaker
Description
The presence of color center defects in ancient minerals can be used to infer rare, high-energy nuclear recoil events due to neutrinos and dark matter. In order to be suitable for this approach, a mineral needs to have a propensity to form optically active color center defects as a result of lattice damage and subsequent relaxation. First-principles methods for computing electronic and optical properties have been very successful in explaining the behavior of color center defects for quantum applications in silicon, diamond, and other pristine, non-polar materials. However, accurate prediction of defect properties in natural minerals such as halite, olivine, and corundum pose a challenge for ab initio methods, due to their polar structures, complex compositions, and disorder. We overview the various computational approaches used to predict optical properties and formation of color center defects in minerals, including the selection of hybrid functionals to reproduce experimental optical transitions [1,2], charge and spin state effects on formation energies and barriers, and configurational averaging to account for lattice disorder. We present recent results on promising mineral candidates and discuss their suitability for detecting nuclear recoil events.
Acknowledgement: This work has been supported through the U.S. National Science Foundation Growing Convergence Research Grant OIA-2428507, titled “Collaborative Research: GCR: Mineral Detection of Dark Matter” and by the National Nuclear Security Administration Office of Defense Nuclear Nonproliferation R&D through the “Consortium for Monitoring, Technology and Verification” under award number DE-NA0003920.
[1] Gabriela A. Araujo, Laura Baudis, Nathaniel Bowden, Jordan Chapman, Anna Erickson, Mariano Guerrero Perez, Adam A. Hecht, Samuel C. Hedges, Patrick Huber, Vsevolod Ivanov, Igor Jovanovic, Giti A. Khodaparast, Brenden A. Magill, Jose Maria Mateos, Maverick Morrison, Nicholas W. G. Smith, Patrick Stengel, Stuti Surani, Nikita Vladimirov, Keegan Walkup, Christian Wittweg, Xianyi Zhang. "Nuclear recoil detection with color centers in bulk lithium fluoride." arXiv:2503.20732 (2025).
[2] Mariano Guerrero Perez, Keegan Walkup, Jordan Chapman, Pranshu Bhaumik, Giti A. Khodaparast, Brenden A. Magill, Patrick Huber, Vsevolod Ivanov. "First-principles spin and optical properties of vacancy clusters in lithium fluoride." J. Appl. Phys. 28 June 2025; 137 (24): 244401. https://doi.org/10.1063/5.0255905 (2024).