arXiv subjects

Z. Z. Zhu

Publications and source records attributed to Z. Z. Zhu.

3 recordsLinked to original sources

arXiv2026

Multimode Jahn-Teller Effect in Negatively Charged Nitrogen-Vacancy Center in Diamond

We present a first-principles study of the multimode Jahn-Teller (JT) effect in the exctied $^{3}E$ 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.

cond-mat.mtrl-sci↗

arXiv2015

Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathode

Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we report a group of sodium iron orthosilicates Na2FeSiO4, the crystal structures of which are characterized by a diamond-like Fe-Si network. The Fe-Si network is quite robust against the charge/discharge process, which explains the high structural stability observed in experiment. Using the density functional theory within the GGA+U framework and X-ray diffraction studies, the crystal structures and structural stabilities during the sodium insertion/deinsertion process are systematically investigated. The calculated average deintercalation voltages are in good agreement with the experimental result.

cond-mat.mtrl-sci↗

arXiv2011

Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations

We investigate vibrational properties and lattice distortion of negatively charged nitrogen-vacancy (NV) center in diamond. Using the first-principles electronic structure calculations, we show that the presence of NV center leads to appearance of a large number of quasilocalized vibrational modes (qLVMs) with different degree of localization. The vibration patterns and the symmetries of the qLVMs are presented and analyzed in detail for both ground and excited orbital states of the NV center. We find that in the high-symmetry ($C_{3v}$) excited orbital state a pair of degenerate qLVMs becomes unstable, and the stable excited state has lower ($C_{1h}$) symmetry. This is a direct indication of the Jahn-Teller effect, and our studies suggest that dynamical Jahn-Teller effect in the weak coupling regime takes place. We have also performed a detailed comparison of our results with the available experimental data on the vibrations involved in optical emission/absorption of the NV centers. We have directly demonstrated that, among other modes, the qLVMs crucially impact the optical properties of the NV centers in diamond, and identified the most important groups of qLVMs. Our results are important for deeper understanding of the optical properties and the orbital relaxation associated with lattice vibrations of the NV centers.

cond-mat.mtrl-sci↗