Theoretical study of structural and optical properties of F-centers in tetragonal BaTiO3

2003 ◽  
Author(s):  
Henry Pinto ◽  
Simon Elliott ◽  
Arvids Stashans
Keyword(s):  
Optical Properties ◽  
Theoretical Study ◽  
Structural And Optical Properties ◽  
Tetragonal Batio ◽  
F Centers

The Influence of Lattice Vacancy on Electrical and Optical Properties of Mg2Si

2017 ◽  
Vol 727 ◽  
pp. 581-587
Author(s):  
Qian Chen ◽  
Kan Chen ◽  
Qing Chen ◽  
Qing Quan Xiao ◽  
Quan Xie
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Theoretical Study ◽  
High Energy ◽  
Magnesium Silicide ◽  
Structural And Optical Properties ◽  
Electrical And Optical Properties ◽  
Direct Band ◽  
Lattice Vacancy ◽  
Indirect Band Gap

A detailed theoretical study on the influence of lattice vacancy on structural and optical properties of the magnesium silicide Mg2Si has been performed based on the first-principles pseudopotential method. The results show that Mg2Si has changed from indirect band gap semiconductor to direct band gap semiconductor because of Mg vacancy. Compared with the dielectric function, absorption coefficient, refractive index, reflectivity and photon conductivity of Mg2Si, those peaks of Mg15Si8 appear from 0 to 1.8 eV. And the loss function’s biggest peak of Mg15Si8 moves to the direction of high energy.

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