On the simulation of photoelectron spectra in molecules with conical intersections and spin-orbit coupling: The vibronic spectrum of CH3S

2007 ◽  
Vol 127 (10) ◽  
pp. 104309 ◽  
Author(s):  
Michael S. Schuurman ◽  
Daniel E. Weinberg ◽  
David R. Yarkony
Keyword(s):  
Orbit Coupling ◽  
Photoelectron Spectra ◽  
Vibronic Spectrum ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Conical Intersections

scholarly journals Evidence for a quantum spin Hall phase in graphene decorated with Bi2Te3 nanoparticles

2018 ◽  
Vol 4 (11) ◽  
pp. eaau6915 ◽  
Author(s):  
K. Hatsuda ◽  
H. Mine ◽  
T. Nakamura ◽  
J. Li ◽  
R. Wu ◽  
...  
Keyword(s):  
Scanning Tunneling Spectroscopy ◽  
Quantum Spin ◽  
Orbit Coupling ◽  
Photoelectron Spectra ◽  
Scanning Tunneling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Edge States ◽  
Graphene Devices ◽  
Quantum Spin Hall

Realization of the quantum spin Hall effect in graphene devices has remained an outstanding challenge dating back to the inception of the field of topological insulators. Graphene’s exceptionally weak spin-orbit coupling—stemming from carbon’s low mass—poses the primary obstacle. We experimentally and theoretically study artificially enhanced spin-orbit coupling in graphene via random decoration with dilute Bi2Te3 nanoparticles. Multiterminal resistance measurements suggest the presence of helical edge states characteristic of a quantum spin Hall phase; the magnetic field and temperature dependence of the resistance peaks, x-ray photoelectron spectra, scanning tunneling spectroscopy, and first-principles calculations further support this scenario. These observations highlight a pathway to spintronics and quantum information applications in graphene-based quantum spin Hall platforms.

Photoelectron spectra and electronic structure of diatomic alkali halides

1974 ◽  
Vol 341 (1625) ◽  
pp. 147-161 ◽  
Keyword(s):  
Coupling Coefficient ◽  
Alkali Halides ◽  
Orbit Coupling ◽  
Photoelectron Spectra ◽  
Ionic Character ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ionic Model ◽  
Halogen Atoms ◽  
A Value

The He I photoelectron spectra of the chlorides, bromides and iodides of Na, K, Rb and Cs have been recorded in the vapour state by a molecular beam technique. The spectra exhibit features which have been interpreted on the basis of a completely ionic model in keeping with the treatments usually applied to ionic solids. To explain structure in the spectra of the lighter molecules it has been necessary to discuss polarization of the halogen atoms by the alkali metal ions. For the heavier molecules such as KI, RbI and Csl the spectra of the monomers consist of two fairly broad bands corresponding to ionization of the X­­­­ˉmoiety to its 2 P 3/2 and 2 P ½ states. These have a 2/1 intensity ratio and a separation equal to 3/2 times the appropriate spin-orbit coupling coefficient. In the case of NaI the 2 P 3/2 state is split by the strong electrostatic field of the Na + ion into states possessing 2 ∏ 3/2 and 2 ∏ ½ character. This is accompanied by a shift of the 2 P ½ state to higher energies as it gradually assumes 2 ∑ character. The result is an increase of the mean 2 P 3/2 – 2 P ½ separation to a value greater than that to be expected from spin-orbit coupling alone. This increase becomes more pronounced for the bromides and chlorides where the spin-orbit coupling coefficient is smaller. For NaCl the separation of the 2 P 3/2 and 2 P ½ bands shows clearly that the 2 P½ band possesses considerable 2 ∑ character. In terms of partial ionic character, increased polarization of the halogen atom is related to increased covalent character of the MX bond. The lighter molecules can therefore be said to be the least ionic in this description. The proportion of dimers to monomers observed in the spectra is found to fall as the molecules become more ionic, i. e. as the halogen atoms become less polarized.

Calculations of quartet state spectra for diatomic species by INDO CI method including spin-orbit coupling perturbation

1981 ◽  
Vol 46 (1) ◽  
pp. 179-193 ◽  
Author(s):  
Boris F. Minaev ◽  
Rudolf Zahradník
Keyword(s):  
Dipole Moments ◽  
Orbit Coupling ◽  
Qualitative Description ◽  
Photoelectron Spectra ◽  
Zero Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Transition Dipole ◽  
Structure Constants

Transition dipole moments for quartet-doublet transitions in diatomic species (NO, O+2 and CF) have been calculated on the basis of the INDO CI method and spin-orbit coupling (SOC) has been taken into account as a perturbation. Qualitative description of the first excited quartet and doublet states and occurrence of quartet states in photoelectron spectra are briefly discussed. The intensity and polarization of the components of the a4*P - X2*P transitions in NO and O+2 and the a4Σ- - X2*P transition in CF have been calculated. Fine structure constants (SOC constant A for 2*P and 4*P states, spin-rotation and zero-field splitting for the 4Σ- state) have been obtained and compared with experiment where possible.

scholarly journals Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

2015 ◽  
Vol 143 (7) ◽  
pp. 074104 ◽  
Author(s):  
Gilbert Grell ◽  
Sergey I. Bokarev ◽  
Bernd Winter ◽  
Robert Seidel ◽  
Emad F. Aziz ◽  
...  
Keyword(s):  
Orbit Coupling ◽  
Photoelectron Spectra ◽  
Spin Orbit Coupling ◽  
Spin Orbit
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