{\emph{Ab initio} magneto-optical spectrum of Group-IV -- Vacancy color centers in diamond

TL;DR

This paper uses advanced ab initio calculations to analyze the magneto-optical properties of Group-IV vacancy centers in diamond, predicting a new defect with promising qubit features for quantum technologies.

Contribution

It provides detailed theoretical insights into the charge stability, optical energies, and spin interactions of these centers, and introduces a novel spin Hamiltonian model.

Findings

Good agreement with previous experimental data

Prediction of a new defect with long coherence time

Identification of a defect with thermally initialized ground state spin

Abstract

Group-IV -- Vacancy color centers in diamond are fast emerging qubits that can be harnessed in quantum communication and sensor applications. There is an immediate quest for understanding their magneto-optical properties, in order to select the appropriate qubits for varying needs of particular quantum applications. Here we present results from cutting edge \emph{ab initio} calculations about the charge state stability, zero-phonon-line energies, spin-orbit and electron-phonon couplings for Group-IV -- Vacancy color centers. Based on the analysis of our results, we develop a novel spin Hamiltonian for these qubits which incorporates the interaction of the electron spin and orbit coupled with phonons beyond perturbation theory. Our results are in good agreement with previous data and predict a new defect for qubit applications with thermally initialized ground state spin and long spin coherence time.