Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B2O7 (M = Ca,Zn) compounds

2013 ◽  
Vol 113 (8) ◽  
pp. 083505 ◽  
Author(s):  
I. Merad Boudia ◽  
A. H. Reshak ◽  
T. Ouahrani ◽  
Z. Bentalha
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electron Density ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Topological Analysis ◽  
Functional Theory ◽  
Theory Calculation

Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides

RSC Advances ◽  
2014 ◽  
Vol 4 (39) ◽  
pp. 20102-20113 ◽  
Author(s):  
Sikander Azam ◽  
A. H. Reshak
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electrical Transport ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Transport Coefficients ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Theory Calculation

The electronic structure, effective mass, optical properties and electrical transport coefficients of APdCu(Se2)(Se3) (where A = K and Rb), a new quaternary copper palladium polyselenide, were investigated using a density functional theory calculation within a generalized gradient approximation (GGA) plus the Hubbard term (U) (GGA + U).

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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