Investigation of oxygen-vacancy complexes in diamond by means of ab initio calculations

Ghafari Cherati, Nima and Thiering, Gergő and Gali, Ádám (2023) Investigation of oxygen-vacancy complexes in diamond by means of ab initio calculations. JOURNAL OF PHYSICS-CONDENSED MATTER, 35 (31). No-315502. ISSN 0953-8984

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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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