Impact of neglecting p-type spin-orbit coupling during electronic structure calculations on solids

2004 ◽  
Vol 100 (6) ◽  
pp. 845-850 ◽  
Author(s):  
Jonathan C. Boettger
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
P Type ◽  
Structure Calculations

Implications and Applications of Relativistic Spin-Polarized Multiple Scattering

1991 ◽  
Vol 253 ◽  
Author(s):  
G. Hörmandinger ◽  
P. Weinberger
Keyword(s):  
Electronic Structure ◽  
Multiple Scattering ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Relativistic Spin ◽  
Spin Polarized ◽  
Structure Calculations

ABSTRACTThe consideration of spin-orbit coupling in spin-polarized electronic structure calculations leads to magnetic anisotropies and reduces the symmetry of the problem. The theory of magnetic groups is required to make full use of the remaining symmetry, which in turn then is applied to the Green's function method.

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.

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