Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities

2007 ◽  
Vol 251 (3-4) ◽  
pp. 288-327 ◽  
Author(s):  
Frank Neese ◽  
Taras Petrenko ◽  
Dmitry Ganyushin ◽  
Gottfried Olbrich
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Ab Initio ◽  
Optical Spectroscopy ◽  
Transition Metal Complexes ◽  
Resonance Raman ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Raman Intensities

Influence of Electronic Spin and Spin–Orbit Coupling on Decoherence in Mononuclear Transition Metal Complexes

2014 ◽  
Vol 136 (21) ◽  
pp. 7623-7626 ◽  
Author(s):  
Michael J. Graham ◽  
Joseph M. Zadrozny ◽  
Muhandis Shiddiq ◽  
John S. Anderson ◽  
Majed S. Fataftah ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electronic Spin

scholarly journals Behind the scenes of spin-forbidden decay pathways in transition metal complexes

2021 ◽  
Vol 23 (1) ◽  
pp. 59-81
Author(s):  
Torsha Moitra ◽  
Pijush Karak ◽  
Sayantani Chakraborty ◽  
Kenneth Ruud ◽  
Swapan Chakrabarti
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Microscopic Origin

Understanding the microscopic origin of spin-forbidden radiative and non-radiative photophysics of transition metal complexes with reference to spin–orbit coupling.

Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

2021 ◽  
Author(s):  
Na Qin ◽  
Xian Du ◽  
Yangyang Lv ◽  
Lu Kang ◽  
Zhongxu Yin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Metal Chalcogenides ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

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