Semi-empirical molecular orbital calculations the electronic structure and the spin-orbit coupling in azabenzenes

1969 ◽  
Vol 13 (2) ◽  
pp. 125-138 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Hajime Kat� ◽  
Hiroshi Kato
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Orbit Coupling ◽  
Molecular Orbital Calculations ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Semi Empirical

scholarly journals Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling

2021 ◽  
Vol 103 (17) ◽  
Author(s):  
Vladislav Borisov ◽  
Yaroslav O. Kvashnin ◽  
Nikolaos Ntallis ◽  
Danny Thonig ◽  
Patrik Thunström ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Magnetic Materials ◽  
Exchange Interactions ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Anisotropic Exchange

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.

The role of spin-orbit coupling in the electronic structure of iron-based superconductors (Phys. Status Solidi B 1/2017)

2017 ◽  
Vol 254 (1) ◽  
Author(s):  
Sergey Borisenko ◽  
Daniil Evtushinsky ◽  
Zhonghao Liu ◽  
Igor Morozov ◽  
Rhea Kappenberger ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Iron Based Superconductors ◽  
Iron Based
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