All-electron $\mathrm{\textit{ab-initio}}$ hyperfine coupling of Si-, Ge- and Sn-vacancy defects in diamond

• DOI: 10.48550/arxiv.2309.13913
• Publication Date: 2023-01-01
• Authors: Akib Karim; Harish H. Vallabh...; Chris Adambukulam; Arne Laucht; Salvy P. Russo; Alberto Peruzzo
• Keywords: Quantum Physics; Condensed Matter - Mesoscale and Nanoscale Physics; Mesoscale and Nanoscale Physics (cond-mat.mes-hall); FOS: Physical sciences; Quantum Physics (quant-ph)

Colour centres in diamond are attractive candidates for numerous quantum applications due to their good optical properties and long spin coherence times. They also provide access the even longer of hyperfine coupled nuclear spins environment. While NV centre is well studied, both experiment theory, couplings more novel (SiV, GeV, SnV) still largely unknown. Here we report on first all-electron \textit{ab-initio} calculations constants SiV, SnV defects diamond, respective defect atoms ($^{29}$Si, $^{73}$Ge, $^{117}$Sn, $^{119}$Sn), as surrounding $^{13}$C atoms. Furthermore, calculate quadrupole moments GeV defect. We vary Hartree-Fock mixing parameter Perdew-Burke-Ernzerhof (PBE) exchange correlation functional show that have a linear dependence percentage. inverse dielectric constant predict an The final coupling predictions close experimental values available literature. Our results will help guide future experiments these defects.