Investigation of oxygen-vacancy complexes in diamond by means of \textit{ab initio} calculations
arXiv:2302.09593 · doi:10.1088/1361-648X/acd1cc
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 magnetooptical properties for identification in future experiments.
9 pages, 6 figures, 2 tables