First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres
By Audrius Alkauskas, B. Buckley, David D. Awschalom, C. G. Van de Walle. 2014
316 citations recorded by the source corpus.
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.
Subfields: Geophysics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/52d7e454a7658ffdf165f68f431d3be726ea0524
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Citations in the corpus
- Ab initio theory of the nitrogen-vacancy center in diamond (2019, background): “They developed an embedding technique to calculate the contribution of long-wavelength phonons [188], and they obtained a good agreement with the experimental data, except for a small feature in the phonon sideband of the PL spectrum (see Figure 8) as pointed out in Ref.”