First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres

In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy (NV) centres. The electronic structure of the defect is described using accurate first-principles methods based on hybrid functionals. We devise...

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Bibliographic Details
Published in:New journal of physics 2014-07, Vol.16 (7), p.73026-23
Main Authors: Alkauskas, Audrius, Buckley, Bob B, Awschalom, David D, Van de Walle, Chris G
Format: Article
Language:English
Subjects:
algorithm
Coupling
Data processing
Debye-Waller factor
Defects
density functional theory
diamond
Diamonds
electron-phonon coupling
Electronic structure
First principles
Joining
Luminescence
Mathematical analysis
Mathematical models
nitrogen-vacancy centres
Optical transition
Phonons
Physics
Quantum computing
Quantum phenomena
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Summary:In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy (NV) centres. The electronic structure of the defect is described using accurate first-principles methods based on hybrid functionals. We devise a computational methodology to determine the coupling between electrons and phonons during an optical transition in the dilute limit. As a result, our approach yields a smooth spectral function of electron-phonon coupling and includes both quasi-localized and bulk phonons on equal footings. The luminescence lineshape is determined via the generating function approach. We obtain a highly accurate description of the luminescence band, including all key parameters such as the Huang-Rhys factor, the Debye-Waller factor, and the frequency of the dominant phonon mode. More importantly, our work provides insight into the vibrational structure of NV centres, in particular the role of local modes and vibrational resonances. In particular, we find that the pronounced mode at 65 meV is a vibrational resonance, and we quantify localization properties of this mode. These excellent results for the benchmark diamond (NV) centre provide confidence that the procedure can be applied to other defects, including alternative systems that are being considered for applications in quantum information processing.
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/16/7/073026