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Updated: Jul 31, 2025

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Investigation of oxygen-vacancy complexes in diamond by means ofab initiocalculations
Nima Ghafari Cherati1,2, Gergő Thiering1, Ádám Gali1,2
1Wigner Research Centre for Physics, PO Box 49, H-1525 Budapest, Hungary.
Abstract:
Point defects in diamond may act as quantum bits. Recently, oxygen-vacancy related defects have been proposed to the origin of the so-called ST1 color center in diamond that can realize a long-living solid-state quantum memory. Motivated by this proposal we systematically investigate oxygen-vacancy complexes in diamond by means of first principles density functional theory calculations. We find that all the considered oxygen-vacancy defects have a high-spin ground state in their neutral charge state, which disregards them as an origin for the ST1 color center. We identify a high-spin metastable oxygen-vacancy complex and characterize their magneto-optical properties for identification in future experiments.
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