Relativistic DFT Calculations of Copper Hyperfine Coupling Constants:  Effect of Spin−Orbit Coupling

2003 ◽  
Vol 107 (29) ◽  
pp. 5583-5587 ◽  
Author(s):  
Alexander C. Saladino ◽  
Sarah C. Larsen
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft

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.

scholarly journals Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

2018 ◽  
Vol 24 (20) ◽  
Author(s):  
Pi A. B. Haase ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Jesper Bendix ◽  
Stephan P. A. Sauer
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft

scholarly journals Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

2017 ◽  
Vol 24 (20) ◽  
pp. 5124-5133 ◽  
Author(s):  
Pi A. B. Haase ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Jesper Bendix ◽  
Stephan P. A. Sauer
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft

THE ROLE OF SPIN-ORBIT COUPLING AND HYPERFINE COUPLING IN OPTICAL PUMPING OF F-CENTRES

1976 ◽  
Vol 37 (C7) ◽  
pp. C7-104-C7-104
Author(s):  
K. E. MAUSER ◽  
B. NIESERT ◽  
A. WINNACKER
Keyword(s):  
Hyperfine Coupling ◽  
Optical Pumping ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

scholarly journals Absence of the Rashba Splitting of Au(111) Surface Bands

2018 ◽  
Vol 2018 ◽  
pp. 1-5
Author(s):  
I. N. Yakovkin
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Surface States ◽  
Orbit Coupling ◽  
Spin Splitting ◽  
Inversion Symmetry ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Relativistic Approximation ◽  
Photoemission Experiment

The electronic structure of Au(111) films is studied by means of relativistic DFT calculations. It is found that the twinning of the surface bands, observed in photoemission experiment, does not necessarily correspond to the spin-splitting of the surface states caused by the break of the inversion symmetry at the surface. The twinning of the bands of clean Au(111) films can be obtained within nonrelativistic or scalar-relativistic approximation, so that it is not a result of spin-orbit coupling. However, the spin-orbit coupling does not lead to the spin-splitting of the surface bands. This result is explained by Kramers’ degeneracy, which means that the existence of a surface itself does not destroy the inversion symmetry of the system. The inversion symmetry of the Au(111) film can be broken, for example, by means of adsorption, and a hydrogen monolayer deposited on one face of the film indeed leads to the appearance of the spin-splitting of the bands.

Spin–orbit coupling constants for the 2E states of CH3O and CH3F+

1982 ◽  
Vol 76 (5) ◽  
pp. 2765-2766 ◽  
Author(s):  
David L. Cooper
Keyword(s):  
Coupling Constants ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

scholarly journals Theoretical study of spin-orbit coupling constants for O2+ (A 2Π3/2,1/2u, v+=0–17 and a 4Π5/2,3/2,1/2,−1/2u, v+=0–25)

2001 ◽  
Vol 115 (16) ◽  
pp. 7393-7400 ◽  
Author(s):  
D. G. Fedorov ◽  
M. S. Gordon ◽  
Y. Song ◽  
C. Y. Ng
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

2019 ◽  
Vol 123 (12) ◽  
pp. 2325-2339 ◽  
Author(s):  
Shiro Koseki ◽  
Nikita Matsunaga ◽  
Toshio Asada ◽  
Michael W. Schmidt ◽  
Mark S. Gordon
Keyword(s):  
Coupling Constants ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Elements ◽  
Model Core Potentials ◽  
Effective Core Potentials
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