Theoretical Strain Analysis on the Silicon Vacancy in Diamond

The future of quantum technology has great potential to revolutionize sensors, communication tools, and computing. Quantum computers are heavily researched with the goal of finding suitable candidates for qubits. One promising implementation of qubits is color centers with addressable spin, which can operate even at room temperature. The main challenge is to find a good combination of host material and point defect, and DFT simulations provide an easy way to test the properties of different ones. This study models the strain of SiV in diamond. Previous experimental strain research on this defect has shown that SiV has a high susceptibility to strain. Using D3d point group symmetry, strain shows a linear correlation between A1g strain and the ZPL, as well as a linear correlation between Eg strain and the orbital splittings. This study subjects the SiV to the same type of strain and is relaxed through the PBE functional. The simulated results agree with theexperimental measurements.