Geometrical and electronic structure of the molybdenum and tungsten halides MX3 and MX4 (M = Mo, W; X = F, Cl): Jahn-Teller effect and spin-orbit coupling

2017 ◽  
Vol 1132 ◽  
pp. 73-87
Author(s):  
Valery V. Sliznev ◽  
Natalya V. Belova
Keyword(s):  
Electronic Structure ◽  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
And Tungsten

Competition between Jahn-Teller effect and spin-orbit coupling in Td Au20 ±γ, γ = 1,2,3

2009 ◽  
Vol 51 (2) ◽  
pp. 225-231 ◽  
Author(s):  
B. Molina ◽  
J. R. Soto ◽  
A. Calles
Keyword(s):  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Jahn Teller Effect

Buckling on stanene: the role played by spin-orbit coupling and pseudo Jahn-Teller effect

MRS Advances ◽  
2017 ◽  
Vol 2 (29) ◽  
pp. 1563-1569 ◽  
Author(s):  
J. R. Soto ◽  
B. Molina ◽  
J. J. Castro
Keyword(s):  
Dft Calculations ◽  
Group Iv ◽  
Vibronic Coupling ◽  
Coupling Constants ◽  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Jahn Teller Effect

ABSTRACTTwo-dimensional group IV layers beyond graphene, as silicene, germanene and the Sn-based stanene, have been recently synthesized by molecular beam epitaxy. Density Functional Theyory (DFT) calculations predict low-buckled structures for these 2D nanosheets, with a hexagonal honeycomb conformation, typical of the graphene-like surfaces. The buckling parameter δ increases from Si to Sn-based layers, with a maximum predicted of 0.92 Å for stanene. High-buckled structures for these materials resulted to be unstable. We have previously shown that for silicene and germanene, the origin of the buckled structure resides on the pseudo Jahn-Teller puckering distortion, resulting from non-adiabatic effects. It has been shown that hexagermabenzene, the single hexagonal unit of germanene, is subject to a strong vibronic coupling whose origin is the pseudo Jahn-Teller effect. This coupling resulted to be around ten times larger than the one obtained for hexasilabenzene. For stanene, an additional effect needs to be considered to understand the origin of buckling: the spin-orbit coupling (SOC). This SOC contributes to open an electronic band gap, enabling the use of these layers as nanoelectronic components. In this work, we present an analysis based on DFT in the Zeroth-Order Regular Approximation (ZORA) for both scalar relativistic and spin-orbit versions that quantify the influence of the spin-orbit coupling in the puckering of Sn6H6. Also, under the linear vibronic coupling model between the ground and the lowest excited states, we present the pseudo Jahn-Teller contribution. The scalar ZORA approximation is used to perform time-dependent DFT calculations to incorporate the low-energy excitations contributions. Our model leads to the determination of the coupling constants and predicts simultaneously the Adiabatic Potential Energy Surface behavior for the ground and excited states around the maximum symmetry point. These values allow us to compare the Jahn-Teller relevance in buckling with the other group IV layers.

Jahn-Teller effect enhanced by spin-orbit coupling. From theory to Experiment:Example of niobium tetrachloride NbCl4

2019 ◽  
Vol 1195 ◽  
pp. 598-605
Author(s):  
Valery V. Sliznev ◽  
Sergey V. Smorodin ◽  
Georgiy V. Girichev
Keyword(s):  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Jahn Teller Effect

Theoretical investigations of the electronic spectra of ZnCH3. Analysis of spin-orbit coupling and Jahn-Teller effect

1993 ◽  
Vol 178 (1-3) ◽  
pp. 39-46 ◽  
Author(s):  
Ch. Jamorski ◽  
A. Dargelos ◽  
Ch. Teichteil ◽  
J.P. Daudey
Keyword(s):  
Electronic Spectra ◽  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Theoretical Investigations ◽  
Jahn Teller ◽  
Jahn Teller Effect

On the role of the dynamic Jahn-Teller effect in the spectra of matrix-isolated atoms with strong spin-orbit coupling

1983 ◽  
Vol 80 (1-2) ◽  
pp. 95-111 ◽  
Author(s):  
C.M. Weinert ◽  
F. Forstmann ◽  
R. Grinter ◽  
D.M. Kolb
Keyword(s):  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Strong Spin

Effects of Spin–Orbit Coupling on Covalent Bonding and the Jahn–Teller Effect Are Revealed with the Natural Language of Spinors

2011 ◽  
Vol 7 (9) ◽  
pp. 2864-2875 ◽  
Author(s):  
Tao Zeng ◽  
Dmitri G. Fedorov ◽  
Michael W. Schmidt ◽  
Mariusz Klobukowski
Keyword(s):  
Natural Language ◽  
Covalent Bonding ◽  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Jahn Teller Effect

scholarly journals Jahn-Teller Effect in Systems with Strong On-Site Spin-Orbit Coupling

2016 ◽  
Vol 116 (10) ◽  
Author(s):  
Ekaterina M. Plotnikova ◽  
Maria Daghofer ◽  
Jeroen van den Brink ◽  
Krzysztof Wohlfeld
Keyword(s):  
Orbit Coupling ◽  
Teller Effect ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Jahn Teller Effect
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