Related papers: Multimode Jahn-Teller Effect in Negatively Charged…
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…
Point defects in solids may realize solid state quantum bits. The spin-orbit coupling in these point defects plays a key role in the magneto-optical properties that determine the conditions of quantum bit operation. However, experimental…
We apply density functional theory to investigate interactions between electronic and vibrational states in crystal defects with multi-mode dynamical Jahn-Teller (JT) systems. Our focus is on transitions between orbital singlet and…
The optical transition linewidth and emission polarization of single nitrogen-vacancy (NV) centers are measured from 5 K to room temperature. Inter-excited state population relaxation is shown to broaden the zero-phonon line and both the…
We investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum thermostat. Focusing on the negatively charged…
Applications of negatively charged nitrogen-vacancy center in diamond exploit the center's unique optical and spin properties, which at ambient temperature, are predominately governed by electron-phonon interactions. Here, we investigate…
We present a theoretical study of vibrational and vibronic properties of a point defect in the dilute limit by means of first-principles density functional theory calculations. As an exemplar we choose the negatively charged…
The product Jahn-Teller (pJT) effect may occur for such coupled electron-phonon systems in solids where single electrons occupy double degenerate orbitals. We propose that the excited state of the neutral $X$V split-vacancy complex in…
Jahn-Teller effect (JTE) widely exists in polyatomic systems including organic molecules, nano-magnets, and solid-state defects. Detecting the JTE at single-molecule level can provide unique properties about the detected individual object.…
First-principles density functional theory methods are used to investigate the structure, energetics, and vibrational motions of the neutral vacancy defect in diamond. The measured optical absorption spectrum demonstrates that the…
Using density-functional theory (DFT) and its extension to DFT+$U$, we propose a possible scenario for a strain-induced metal-insulator transition which has been reported recently in thin films of SrCrO$_3$. The metal-insulator transition…
The ground state polaron potential of 1D lattice of two-level molecules with spinless electrons and two Einstein phonon modes with quantum phonon-assisted transitions between the levels is found anharmonic in phonon displacements. The…
The Jahn-Teller effect used semi-theoretically to analyse UV-visible spectra of the diamond like-carbon films on Si substrates. By deconvolution of UV-visible absorption spectra of the typical films, different absorption lines found. For…
We analyze the spin-orbit and Jahn-Teller interactions in $T_d$ symmetry that are relevant for substitutional transition metal defects in semiconductors. We apply our theory to the substitutional nickel defect in diamond and compute the…
Understanding the optical properties of color centers in silicon carbide is essential for their use in quantum technologies, such as single-photon emission and spin-based qubits. In this work, first-principles calculations were employed…
Compared to isolated C$_{60}^{3-}$ ions, characterized by a threedimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Teller (JT) effect in cubic fullerides is additionally…
The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that…
Interplay of nonlinear and quantum effects in the ground state of the E$\otimes (b_1+b_2)$ Jahn-Teller model was investigated by the {\it variational approach and exact numerical simulations}. They result in the recognition of (i)…
Ensembles of negatively charged boron vacancy (V$_{\text{B}}^-$) centers in hexagonal boron nitride (hBN) have emerged as a two-dimensional spin qubit system interfaced with optics to advance nanoscale quantum sensing. However, a…
Short-range resonating-valence bond states in an orbitally degenerate magnet on a honeycomb lattice is studied. A quantum-dimer model is derived from the Hamiltonian which represents the superexchange interaction and the dynamical…