The negatively charged nitrogen-vacancy centre in diamond: the electronic solution

TL;DR

This paper develops a comprehensive molecular model of the negatively charged nitrogen-vacancy centre in diamond, clarifying its electronic structure and interactions, which is crucial for advancing quantum and biolabelling applications.

Contribution

It provides the first fully self-consistent electronic structure model of the NV centre, resolving existing debates and enabling better interpretation of its physical properties.

Findings

Detailed electronic structure model of the NV centre

Description of electric, magnetic, and strain effects

Analysis of temperature-dependent fine structure

Abstract

The negatively charged nitrogen-vacancy centre is a unique defect in diamond that possesses properties highly suited to many applications, including quantum information processing, quantum metrology, and biolabelling. Although the unique properties of the centre have been extensively documented and utilised, a detailed understanding of the physics of the centre has not yet been achieved. Indeed there persists a number of points of contention regarding the electronic structure of the centre, such as the ordering of the dark intermediate singlet states. Without a sound model of the centre's electronic structure, the understanding of the system's unique dynamical properties can not effectively progress. In this work, the molecular model of the defect centre is fully developed to provide a self consistent model of the complete electronic structure of the centre. The application of the model to describe the effects of electric, magnetic and strain interactions, as well as the variation of the centre's fine structure with temperature, provides an invaluable tool to those studying the centre and a means to design future empirical and ab initio studies of this important defect.