Magneto-optical properties of the neutral silicon-vacancy center in diamond under extreme isotropic strain fields

TL;DR

This study uses first-principles calculations to explore how isotropic strain affects the optical and electronic properties of the neutral silicon-vacancy center in diamond, revealing its potential as a strain-tunable quantum emitter.

Contribution

It provides a detailed theoretical analysis of SiV$^{0}$ centers under extreme isotropic strain, including structural stability, optical shifts, and spin-orbit effects, which was previously unexplored.

Findings

Zero-phonon line blue-shifts under compression

Enhanced spin-orbit splitting with compression

Strain-tunable optical and spin properties

Abstract

The neutral silicon--vacancy (SiV$^{0}$) center in diamond combines inversion symmetry with optical emission, making it a robust quantum emitter resilient to stray electric fields. Using first-principles density-functional theory, we quantify its response to isotropic strain spanning strong compression and tensile regimes (effective hydrostatic pressures of approximately $-80$ to $180$~GPa). The coexistence of doubly degenerate $e_g$ and $e_u$ levels produces a structural instability captured by a quadratic product Jahn--Teller model. Under isotropic compression, the zero-phonon line blue-shifts nearly linearly while the $E_g$ phonon stiffens, suppressing vibronic instabilities and reducing Jahn--Teller quenching. Consequently, the Ham-reduced excited-state spin--orbit splitting increases substantially and the dark--bright vibronic gap widens. In contrast, isotropic tensile strain enhances vibronic effects and induces symmetry breaking beyond a critical strain, with tunneling-mediated dynamical averaging at the onset. Throughout the symmetry-preserving regime, parity remains well defined, so isotropic strain alone does not activate the dark transition. Charge-transition levels indicate photostability of the emission deep into the compressive regime, and near the highest photostable deformation ($\sim 100$~GPa), the radiative lifetime increases due to a reduced transition dipole moment despite the increasing optical energy. These trends yield compact calibration relations linking optical and spin observables to isotropic strain and establish SiV$^{0}$ as a symmetry-protected, strain-tunable quantum emitter operating into the multi-megabar-equivalent regime.