Electronic structure and optical properties of lithium tetraborate detector calculated using semi-local exchange correlation potential

2014 ◽  
Vol 95 ◽  
pp. 271-275 ◽  
Author(s):  
C. Santos ◽  
A.F. Lima ◽  
M.V. Lalic
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Lithium Tetraborate ◽  
Local Exchange ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Correlation Potential

FIRST PRINCIPLES STUDY OF THE EFFECT OF ORBITAL-DEPENDENT EXCHANGE-CORRELATION POTENTIAL ON THE ELECTRONIC AND OPTICAL PROPERTIES OF Pb(Zr1-xTix)O3

2008 ◽  
Vol 22 (22) ◽  
pp. 2097-2103
Author(s):  
J. BAEDI ◽  
S. M. HOSSEINI ◽  
A. KOMPANY
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
First Principles ◽  
Full Potential ◽  
Electrical And Optical Properties ◽  
Augmented Plane Wave ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Correlation Potential ◽  
Perovskite Type

Ab initio calculations have been performed on the electrical and optical properties of Pb ( Zr 1-x Ti x) O 3 ceramics with x = 0.5, which is a perovskite type compound. The Kohn–Sham equations were solved using the full potential linear Augmented Plane Wave approach (FP-LAPW). We used GGA, LDA + U and GGA + U approximations for the exchange correlation potential. The results show that with a proper choice of U eff = U - J, for any atoms of the compound, the theoretical values of band gap and the refractive index have been improved compared to their experimented values.

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