scholarly journals Electronic structure and Fermi surface of iron-based superconductors R2Fe3Si5 (R = Lu;Y;Sc) from first principles

2012 ◽  
Vol 31 ◽  
pp. 186-190 ◽  
Author(s):  
M. Samsel-Czekała ◽  
M.J. Winiarski
Keyword(s):  
Electronic Structure ◽  
Fermi Surface ◽  
First Principles ◽  
Iron Based Superconductors ◽  
Iron Based

The role of spin-orbit coupling in the electronic structure of iron-based superconductors (Phys. Status Solidi B 1/2017)

2017 ◽  
Vol 254 (1) ◽  
Author(s):  
Sergey Borisenko ◽  
Daniil Evtushinsky ◽  
Zhonghao Liu ◽  
Igor Morozov ◽  
Rhea Kappenberger ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Iron Based Superconductors ◽  
Iron Based

ELECTRONIC STRUCTURE OF K0.8Fe2Se2 FROM DENSITY FUNCTIONAL THEORY GW METHOD SIMULATION

2013 ◽  
Vol 27 (15) ◽  
pp. 1362017
Author(s):  
LIUXI TAN ◽  
RUI GUO ◽  
SHIZHONG YANG ◽  
EBRAHIM KHOSRAVI ◽  
GUANG-LIN ZHAO ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Dipole ◽  
First Principles ◽  
Density Functional ◽  
Lattice Distortion ◽  
The Novel ◽  
Functional Theory ◽  
Density Analysis ◽  
Iron Based

First principles density functional theory — based (GW) method — was used to simulate the electronic structure of the novel iron-based superconductor K 0.8 Fe 2 Se 2. The calculated band gap of K 0.8 Fe 2 Se 2 at the Γ point is 0.15 eV, which is significantly lower than the 0.61 eV of vacancy free crystal KFe 2 Se 2. The d-orbital of Fe atom is overlapped with the p-orbital of Se atom. Charge density analysis shows strong lattice distortion and vacancy related electric dipole and quadruple near the K vacancy. The reflectivity is anisotropic in three coordinate directions.

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