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Physical review. B, Condensed matter

Reply to “Comment on ‘Electronic structure of the N- V center in diamond: Theory’ ”

Alan Lenef, Stephen Colby Rand

Published Dec 15, 1997• 14 citations
Publisher

Abstract

We present insights into the electronic structure and relaxation of N-$V$ color centers in diamond which support the contention that Jahn-Teller effects may play a very significant role in the excited $E$ state. We also consider several opposing arguments, but show that the unusual relaxation behavior of the N-$V$ center can mask common signatures of the Jahn-Teller effect, and that it remains a strong candidate for the dominant interaction determining excited-state splittings.

DOI
10.1103/physrevb.56.16033

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cond-mat.mtrl-sciCross-listedarXiv:2512.14495•Dec 17, 2025
We present insights into the electronic structure and relaxation of N-VVV color centers in diamond which support the contention that Jahn-Teller effects may play a very significant role in the excited EEE state. We also consider several opposing arguments, but show that the unusual relaxation behavior of the N-VVV center can mask common signatures of the Jahn-Teller effect, and that it remains a strong candidate for the dominant interaction determining excited-state splittings.
The negatively charged nitrogen-vacancy (NV(-)) center in diamond is considered to be one of the most promising solid state systems for quantum information applications. Excited states of the NV(-) center play a center role in the proposed applications. Using a combination of first-principles calculations and vibronic interaction model analysis, we establish the presence of a dynamic Jahn-Teller effect in the (3)E excited state. The calculated temperature-dependent dephasing rate for the zero phonon line as well as the splitting of the first two vibronic states are in good agreement with experiment.
Quantum-beat spectroscopy has been used to observe excited states of the N-V center in diamond. For the 1.945-eV optical transition, direct evidence is presented for the existence of GHz-scale fine structure, together with a much larger 46-${\mathrm{cm}}^{\mathrm{\ensuremath{-}}1}$ level splitting in the E state. An interference effect observed in transient four-wave-mixing response is explained with a polarization selection rule involving Zeeman coherence among magnetic sublevels. Also, detailed dephasing measurements versus temperature and wavelength have identified the decay mechanisms operative among the various states. A comparison of these results with ab initio calculations of excited electronic structure and interactions based on several multielectron models supports the conclusion that the N-V center is a neutral, two-electron center governed by a strong Jahn-Teller effect and weak spin-spin interactions. \textcopyright{} 1996 The American Physical Society.
We present a first-principles study of the multimode Jahn-Teller (JT) effect in the exctied 3E^{3}E3E state of the negatively charged nitrogen-vacancy (NV) center in diamond. Using density functional theory combined with an intrinsic distortion path (IDP) analysis, we resolve the full activation pathways of the JT distortion and quantitatively decompose the distortion into contributions from individual vibrational modes. We find that multiple vibrational modes participate cooperatively in the JT dynamics, giving rise to a shallow adiabatic potential energy surface with low barriers, consistent with thermally activated pseudorotation. The dominant JT-active modes are found to closely correspond to vibrational features observed in two-dimensional electronic spectroscopy (2DES), in agreement with recent ab initio molecular dynamics simulations. Our results establish a microscopic, mode-resolved picture of vibronic coupling in the excited-state NV center and provide new insight into dephasing, relaxation, and optically driven dynamics relevant to solid-state quantum technologies.