Low-Temperature Spectra and Density Functional Theory Modeling of Ru(II)-Bipyridine Complexes with Cyclometalated Ancillary Ligands: The Excited State Spin–Orbit Coupling Origin of Variations in Emission Efficiencies

2019 ◽  
Vol 123 (44) ◽  
pp. 9431-9449 ◽  
Author(s):  
Xiu Zhu Zhang ◽  
Ching Chia Cheng ◽  
Yu Ru Chih ◽  
Yu-Ting Lin ◽  
Hsing-Yin Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Low Temperature ◽  
Density Functional ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Temperature Spectra ◽  
State Spin

scholarly journals Spin–orbit coupling effect on electronic, optical, and thermoelectric properties of Janus Ga2SSe

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44785-44792
Author(s):  
Hong T. T. Nguyen ◽  
Vo T. T. Vi ◽  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Dung V. Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory

In this paper, we investigate the electronic, optical, and thermoelectric properties of Ga2SSe monolayer by using density functional theory.

ELECTRONIC STRUCTURE AND MAGNETISM OF ErPd2Sn

2008 ◽  
Vol 22 (07) ◽  
pp. 835-841 ◽  
Author(s):  
T. JEONG
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Scheme

The electronic properties of ErPd 2 Sn are studied by band structure calculation based on the density functional theory within LDA, LDA+U, and fully relativistic schemes. When the Coulomb potential is added to the Er 4f orbitals, the degeneracy between the different f orbitals is lifted, and they are split into lower Hubbard bands and upper Hubbard bands. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

Sign in / Sign up

Export Citation Format

Share Document