scholarly journals Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds

ACS Omega ◽  
2020 ◽  
Vol 5 (9) ◽  
pp. 4507-4531 ◽  
Author(s):  
Khurshida Khayer ◽  
Tahmina Haque
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Azo Compounds ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
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.

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties
Sign in / Sign up

Export Citation Format

Share Document