Abstract
A neutral CrSi center which consists of substituted chromium in the silicon site in beta-SiO2 was investigated by first-principles calculations. According to the spin-polarized electronic structures calculations, we found that the neutral CrSi center possesses a triplet ground state and the spin-conserved excited state was similar to NV−1 center in diamond. Moreover, combined with the first-principles calculations and perturbation theory, the spin zero-field splitting parameters of CrSi centers under different compression strains were calculated. The zero-field splitting parameters of the neutral CrSi center change significantly due to different strains. Based on all theoretical calculations and analysis, neutral CrSi centers are promising candidates for quantum strain sensor applications.
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