Electronic structure and the dynamic Jahn–Teller effect on R′ centers in alkali halides

The low-lying states of R′ centers in LiF, KCl, and KBr have been calculated using the quasicontinuum model of F aggregate centers. It turns out that the ground state of the R′ center is of 3A2 symmetry rather than 1A1 or 1E symmetry, and that the first excited state of the R′ center to which the optical transition occurs from its ground state is an orbitally doubly degenerate state (3E). The absorption line shape for the transition 3A2 → 3E of the R′ center has also been discussed for these crystals. The reasons for the presence of common features in the R′ bands in LiF, KCl, and KBr are pointed out. A comparison of the calculated results with the experimental results shows that the R′ band is due to the transition from the ground state of the R′ center (F3− center) to its first excited state perturbed by the dynamic Jahn–Teller distortion.

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Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19951429 ◽

1995 ◽

Vol 60 (9) ◽

pp. 1429-1434

Author(s):

Martin Breza

Keyword(s):

Hydrogen Bonding ◽

Quantum Chemical ◽

Potential Surface ◽

Hydroxyl Group ◽

Chemical Calculation ◽

Teller Distortion ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Extremal Values ◽

Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

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The Hollow on the Excited-State Potential for Photo-induced `Jahn-Teller¿ Distortion of Copper Complexes Revealed by Ultrafast Spectroscopy

2007 Conference on Lasers and Electro-Optics - Pacific Rim ◽

10.1109/cleopr.2007.4391607 ◽

2007 ◽

Author(s):

Munetaka Iwamura ◽

Kunihiko Ishii ◽

Satoshi Takeuchi ◽

Tahei Tahara

Keyword(s):

Excited State ◽

Ultrafast Spectroscopy ◽

Copper Complexes ◽

Teller Distortion ◽

Jahn Teller ◽

State Potential ◽

Jahn Teller Distortion

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

npj Quantum Materials ◽

10.1038/s41535-020-00281-7 ◽

2020 ◽

Vol 5 (1) ◽

Cited By ~ 3

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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ChemInform Abstract: A Nonempirical Approach to Ground-State Jahn-Teller Distortion: Case Study of VCl4.

ChemInform ◽

10.1002/chin.199746001 ◽

2010 ◽

Vol 28 (46) ◽

pp. no-no

Author(s):

R. BRUYNDONCKX ◽

C. DAUL ◽

P. T. MANOHARAN ◽

E. DEISS

Keyword(s):

Ground State ◽

Teller Distortion ◽

Jahn Teller ◽

Jahn Teller Distortion

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Jahn-Teller distortion in the excited state of tellurium(IV) in Cs2MCl6 (M=Zr, Sn)

Chemical Physics Letters ◽

10.1016/0009-2614(88)87296-8 ◽

1988 ◽

Vol 144 (5-6) ◽

pp. 460-462 ◽

Cited By ~ 20

Author(s):

P.J.H. Drummen ◽

H. Donker ◽

W.M.A. Smit ◽

G. Blasse

Keyword(s):

Excited State ◽

Teller Distortion ◽

Jahn Teller ◽

Jahn Teller Distortion

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Phosphorescent Excited State of [Au2{(Ph2Sb)2O}3]2+: Jahn−Teller Distortion at Only One Gold(I) Center

Journal of the American Chemical Society ◽

10.1021/ja053237+ ◽

2005 ◽

Vol 127 (33) ◽

pp. 11564-11565 ◽

Cited By ~ 21

Author(s):

Vilma R. Bojan ◽

Eduardo J. Fernández ◽

Antonio Laguna ◽

José M. López-de-Luzuriaga ◽

Miguel Monge ◽

...

Keyword(s):

Excited State ◽

Teller Distortion ◽

Jahn Teller ◽

Jahn Teller Distortion

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On the static Jahn-Teller distortion of the ground state of vanadium tetrachloride

Molecular Physics ◽

10.1080/00268976900100611 ◽

1969 ◽

Vol 16 (6) ◽

pp. 545-552 ◽

Cited By ~ 7

Author(s):

C.A. Coulson ◽

B.M. Deb

Keyword(s):

Ground State ◽

Teller Distortion ◽

Jahn Teller ◽

Vanadium Tetrachloride ◽

Jahn Teller Distortion

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Magnetic structures and anisotropic excitations in Tb2Ti2O7spin liquid

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273314084563 ◽

2014 ◽

Vol 70 (a1) ◽

pp. C1543-C1543

Author(s):

Isabelle Mirebeau ◽

Sylvain Petit ◽

Julien Robert ◽

Solene Guitteny ◽

Arsen Gukasov ◽

...

Keyword(s):

Crystal Field ◽

Ground State ◽

Mean Field ◽

Spin Liquid ◽

Singlet Ground State ◽

Field Calculation ◽

Teller Distortion ◽

Classical Spin ◽

Jahn Teller ◽

Jahn Teller Distortion

Geometrical frustration in the pyrochlore lattice of corner sharing tetrahedra yields exotic short range ordered ground states known as spin liquids or spin ices. Among them, Tb2Ti2O7 spin liquid (also called quantum spin ice) remains the most mysterious, in spite of 15 years of intense investigation. Our recent single crystal experiments using neutron diffraction and inelastic scattering down to 50 mK yield new insight on this question. By applying a high magnetic field along a [111] anisotropy axis [1], the Tb moments reorient gradually without showing the magnetization plateau observed in classical spin ices. Quantitative comparison with mean field calculation supports a dynamical symmetry breaking akin to a dynamic Jahn-Teller distortion, preserving the overall cubic symmetry. In the non-Kramers Tb ion this induce a quantum mixing of the wave-functions of the ground state crystal field doublet enabling the formation of a spin liquid, viewed as a non-magnetic two-singlet ground state in this mean-field picture [2]. The spin lattice coupling also shows up in the spin fluctuations in zero field [3]. Dispersive excitations emerge from pinch-points in the reciprocal space, with anisotropic spectral weight. This is the first evidence of them in a disordered ground state. They reveal the breaking of some conservation law ruling the relative orientations of the fluctuating magnetic moments in a given tetrahedron, as for the monopole excitations in classical spin ices. The algebraic character of the correlations shows that Tb2Ti2O7 ground state is akin to a Coulomb phase. Finally, the first excited crystal field level and an acoustic phonon mode interact, repelling each other. The whole results show that the magnetoelastic coupling is a key feature to understand the surprising spin liquid ground state. They call for an interaction between quadrupolar moments, whose Jahn-Teller distortion is the first (single site) approximation.

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High-Temperature Reorientation Of Distortions In The Excited State Of The VGaTeAs Complexes In n-Type GaAs

MRS Proceedings ◽

10.1557/proc-442-497 ◽

1996 ◽

Vol 442 ◽

Author(s):

A. A. Gutkin ◽

M. A. Reshchikov ◽

V. E. Sedov

Keyword(s):

Experimental Data ◽

Excited State ◽

Excited States ◽

Thermal Emission ◽

Polarized Light ◽

Dipole Approximation ◽

Model Parameters ◽

Teller Distortion ◽

Jahn Teller ◽

Jahn Teller Distortion

AbstractWe have investigated polarization of photoluminescence from the VGaTeAs complexes in n-GaAs induced through resonant excitation by polarized light. Experimental data in temperature range from 77 to 240 K were described by classic one-dipole approximation within the model of the VGaTeAs complex subjected to the Jahn-Teller distortion in the ground and excited states. It is shown that depolarization of photoluminescence at temperatures over ∼ 120 K may be explained by concurrent action of i) thermal emission and back capture of holes bound to the complexes in the excited state and ii) reorientation of complex distortion during a life of this state. The model parameters have been estimated.

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