Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

2012 ◽  
Vol 136 (8) ◽  
pp. 084308 ◽  
Author(s):  
Padmabati Mondal ◽  
Daniel Opalka ◽  
Leonid V. Poluyanov ◽  
Wolfgang Domcke
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ab Initio Study ◽  
Coupling Effects ◽  
Jahn Teller

scholarly journals Jahn–Teller and spin–orbit coupling effects in transition-metal trifluorides

2011 ◽  
Vol 387 (1-3) ◽  
pp. 56-65 ◽  
Author(s):  
Padmabati Mondal ◽  
Daniel Opalka ◽  
Leonid V. Poluyanov ◽  
Wolfgang Domcke
Keyword(s):  
Transition Metal ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Effects ◽  
Jahn Teller

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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