Computational Study of the Silicon Vacancy in 3C-SiC and Perspectives for Quantum Technologies

Abstract

We theoretically study point defects in 3C-SiC for applications in Quantum Technologies, focusing on the neutral silicon vacancy, with an electron spin of 1, magnetically interacting with the SiC nuclear spin bath containing Si-29 and C-13 nuclei. Initially, the system's energetics are explored with ab-initio methods based on the Density Functional Theory. Thereon, we apply a Hahn-echo sequence on the electron spin and study the effects of the bath dynamics on the electron spin's coherence. The Electron Spin Echo Envelope Modulation (ESEEM) phenomenon, due to single nuclear spin flipping processes, and the overall decay, or decoherence, due to the electron spin's entanglement with the bath, are examined. We exploit the Cluster Correlation Expansion (CCE) theory for calculating an approximate version of the coherence function, at various orders of approximation, in order to associate the different coherence function behaviors to given n-body correlations within the bath.