scholarly journals An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2

2018 ◽  
Vol 6 (35) ◽  
pp. 16983-16991 ◽  
Author(s):  
Jeongjae Lee ◽  
Bartomeu Monserrat ◽  
Ieuan D. Seymour ◽  
Zigeng Liu ◽  
Siân E. Dutton ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Crucial Role ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Structure Defect ◽  
Ion Conduction ◽  
Relativistic Spin

We show that vacancy creation and relativistic spin–orbit coupling play a crucial role in promoting fast Mg-ion conduction of Mg3Bi2.

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.

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
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