Related papers: Exe.py: Ab initio fine structure parameters for tr…
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…
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 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…
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…
Artificial atom qubits in diamond have emerged as leading candidates for a range of solid-state quantum systems, from quantum sensors to repeater nodes in memory-enhanced quantum communication. Inversion-symmetric group IV vacancy centers,…
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…
Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller…
Tunnel transitions between various distorted states of impurity centers in crystals with the E$ \times $e Jahn-Teller effect are considered, taking into account changes in the dynamics of phonons caused by this effect. Both linear and…
We study the effect of spin-phonon coupling in small magnetic clusters, concentrating on a S=1/2 ring of 4 spins coupled antiferromagnetically. If the phonons are treated as classical variables, there is a critical value of the spin-phonon…
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.…
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…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
Structurally distorting low-dimensional {\pi}-conjugated systems can profoundly influence their electronic properties, but controlling such behavior in extended-width systems remains challenging. Here we demonstrate that a one-dimensional…
We find the exact semiclassical (strong coupling) zero-point energy shifts applicable to the $e\otimes (n E)$ and $t\otimes (n H)$ dynamic Jahn-Teller problems, for an arbitrary number $n$ of discrete vibrational modes simultaneously…
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…
Detecting a non-zero electric dipole moment (EDM) in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced…
A recursive method is developed to treat electrons coupled to phonons. It is applied to small systems with $E\otimes\beta$ Jahn-Teller coupling. Two cases are considered, a model with one electron and two orbitals on a single site (related…
The Jahn-Teller theorem constitutes one of the most popular and stringent concepts, applicable to all fields of chemistry. In open shell transition elements chemistry and physics, 3d4, 3d9, and 3d7(low-spin) configurations in octahedral…
Color centers in diamond have emerged as leading solid-state artificial atoms for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that…
Paramagnetic defects in diamond and hexagonal boron nitride possess a unique combination of spin and optical properties that make them prototypical solid-state qubits. Despite the coherence of these spin qubits being critically limited by…