Ground state in E ⊗ e Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity

2017 ◽  
Vol 147 (8) ◽  
pp. 084107 ◽  
Author(s):  
Kaja Pae ◽  
V. Hizhnyakov
Keyword(s):  
Ground State ◽  
Jahn Teller

H⊗h: A Jahn-Teller Coupling That Really Does Reduce the Degeneracy of the Ground State

1996 ◽  
Vol 77 (21) ◽  
pp. 4362-4365 ◽  
Author(s):  
C. P. Moate ◽  
M. C. M. O'Brien ◽  
J. L. Dunn ◽  
C. A. Bates ◽  
Y. M. Liu ◽  
...  
Keyword(s):  
Ground State ◽  
Jahn Teller

Orbital ground state, crystal field splittings, and magnetic hyperfine interactions in iron(II) fluorosulphate

1977 ◽  
Vol 55 (1) ◽  
pp. 115-121 ◽  
Author(s):  
John R. Sams ◽  
Robert C. Thompson ◽  
Tsang Bik Tsin
Keyword(s):  
Crystal Field ◽  
Ground State ◽  
Hyperfine Interactions ◽  
Excited Level ◽  
Quadrupole Coupling Constant ◽  
Spin Coupling ◽  
Rhombic Distortion ◽  
Constant E ◽  
Jahn Teller ◽  
Spin Spin Coupling

Magnetic susceptibilities between 80 and 300 K and 57Fe Mössbauer parameters between 4.2 and 295 K are reported for Fe(SO3F)2. These data have been analysed via a crystal field model including spin–orbit and spin–spin coupling. The compound is trigonally distorted by an elongation along the [111] axis of the FeO6 octahedron, and the ground state is the orbital doublet [Formula: see text]. The quadrupole coupling constant e2qQ is positive, and no rhombic distortion could be detected. The electronic spectrum shows a splitting of the 5Eg excited level, presumably by a dynamic Jahn–Teller effect, and [Formula: see text] Attempts to fit a low-temperature magnetic perturbation Mössbauer spectrum using a pseudo-spin Hamiltonian were only partially successful, but suggest that the g tensor is highly anisotropic with [Formula: see text] and that the internal hyperfine field is small. Spin relaxation in Fe(SO3F)2 is fast at all temperatures down to 4.2 K and in applied magnetic fields of up to 5.0 T.

Jahn-Teller effect and the orbital ground state of Cu2+ ions in Eu2CuO4 and La2CuO4 crystals

1997 ◽  
Vol 39 (9) ◽  
pp. 1425-1432 ◽  
Author(s):  
E. I. Golovenchits ◽  
V. A. Sanina ◽  
A. A. Levin ◽  
Yu. I. Smolin ◽  
Yu. F. Shepelev
Keyword(s):  
Ground State ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

Ab initio-CI study of SCH 3 radical: analysis of the Jahn–Teller effect in the ground state

2000 ◽  
Vol 497 (1-3) ◽  
pp. 197-203 ◽  
Author(s):  
R. Drissi El Bouzaidi ◽  
A. El Hammadi ◽  
A. Boutalib ◽  
M. El Mouhtadi
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

scholarly journals Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics

2021 ◽  
Author(s):  
Cayo Gonçalves ◽  
Raphael D. Levine ◽  
Francoise Remacle
Keyword(s):  
Isotope Effect ◽  
Ground State ◽  
Quantum Dynamics ◽  
High Harmonic ◽  
Electronic States ◽  
Structural Rearrangement ◽  
Experimental Measurements ◽  
Strongly Coupled ◽  
Jahn Teller ◽  
Electronic Coherence

<p>An ultrafast structural, Jahn-Teller (JT) driven, electronic coherence mediated quantum dynamics in the CH<sub>4</sub><sup>+</sup> and CD<sub>4</sub><sup>+ </sup>cations that follows a sudden ionization by an XUV attopulse, exhibits a strong isotope effect. The JT effect makes the methane cation unstable in the T<sub>d</sub> geometry of the neutral. Upon the sudden ionization the cation is produced in a coherent superposition of three electronic states that are strongly coupled. On the ground state of the cation the few femtosecond structural rearrangement leads first to a geometrically less distorted D<sub>2d</sub> minimum followed by a reorganization to a shallow C<sub>2v</sub> minimum. The dynamics is computed for an ensemble of 8000 ions randomly oriented with respect to the polarization of the XUV pulse. The ratio, about 3, of the CD<sub>4</sub><sup>+</sup> and CH<sub>4</sub><sup>+</sup><sub> </sub>autocorrelation functions, is in agreement with experimental measurements of the high harmonic spectra. The high value of the ratio is attributed to the faster electronic coherence dynamics in CH<sub>4</sub><sup>+</sup>. </p>

scholarly journals Crystal structure and magnetism in the S = 1/2 spin dimer compound NaCu2VP2O10

IUCrJ ◽  
2020 ◽  
Vol 7 (4) ◽  
pp. 656-662 ◽  
Author(s):  
Daisuke Urushihara ◽  
Sota Kawaguchi ◽  
Koichiro Fukuda ◽  
Toru Asaka
Keyword(s):  
Crystal Structure ◽  
Ground State ◽  
Layer Structure ◽  
Singlet Ground State ◽  
X Ray Diffraction ◽  
Magnetic Ground State ◽  
Teller Distortion ◽  
Spin Dimer ◽  
Spin Singlet ◽  
Jahn Teller

The crystal structure of the spin dimer magnet NaCu2VP2O10 was determined using single-crystal X-ray diffraction and electron diffraction. NaCu2VP2O10 displayed a non-centrosymmetric orthorhombic C2221 structure with a = 6.13860 (10) Å, b = 14.4846 (3) Å and c = 8.2392 (2) Å. The layered structure comprised CuO4 plaquettes, VO6 octahedra and PO4 tetrahedra. A pair of CuO4 plaquettes formed Cu2O6 structural dimers through edge sharing. The Cu–Cu network formed a distorted puckered-layer structure with pseudo-one-dimensional characteristics. Maximum magnetic susceptibility was observed at ∼60 K and NaCu2VP2O10 became non-magnetic upon further cooling. The spin gap between the spin-singlet non-magnetic ground state and triplet excited state was estimated to be 43.4 K. Thus, NaCu2VP2O10 was assumed to be an alternating chain system with a singlet ground state of dimer origin. The V5+ ions in the VO6 octahedra showed large off-centre displacements along the [110] direction in the primitive perovskite structure, which were attributed to the pseudo-Jahn–Teller distortion of d 0 transition metals.

scholarly journals Strong spin–orbit quenching via the product Jahn–Teller effect in neutral group IV qubits in diamond

2020 ◽  
Vol 5 (1) ◽  
Author(s):  
Christopher J. Ciccarino ◽  
Johannes Flick ◽  
Isaac B. Harris ◽  
Matthew E. Trusheim ◽  
Dirk R. Englund ◽  
...  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Group Iv ◽  
Teller Effect ◽  
Color Centers ◽  
Spin Orbit ◽  
Neutral Group ◽  
Theoretical Understanding ◽  
Jahn Teller ◽  
Jahn Teller Effect

Abstract 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, comprised of Si, Ge, Sn, and Pb dopants, hold particular promise as their neutrally charged electronic configuration results in a ground-state spin triplet, enabling long spin coherence above cryogenic temperatures. However, despite the tremendous interest in these defects, a theoretical understanding of the electronic and spin structure of these centers remains elusive. In this context, we predict the ground-state and excited-state properties of the neutral group IV color centers from first principles. We capture the product Jahn–Teller effect found in the excited state manifold to second order in electron–phonon coupling, and present a nonperturbative treatment of the effect of spin–orbit coupling. Importantly, we find that spin–orbit splitting is strongly quenched due to the dominant Jahn–Teller effect, with the lowest optically-active 3Eu state weakly split into ms-resolved states. The predicted complex vibronic spectra of the neutral group IV color centers are essential for their experimental identification and have key implications for use of these systems in quantum information science.

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