scholarly journals Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

2015 ◽  
Vol 143 (22) ◽  
pp. 224116 ◽  
Author(s):  
Shunsuke A. Sato ◽  
Yasutaka Taniguchi ◽  
Yasushi Shinohara ◽  
Kazuhiro Yabana
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Crystalline Solids ◽  
Electronic Excitations ◽  
Hybrid Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Dependent Density

Computational study of the optical properties of ZnS nanoparticles

2015 ◽  
Vol 1738 ◽  
Author(s):  
M. M. Sigalas
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Generalized Gradient ◽  
Zns Nanoparticles ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

ABSTRACTUsing the density functional theory (DFT) and time dependent DFT, within the generalized gradient approximation (GGA), the electronic and optical properties of stoichiometric (ZnS)n nanoparticles (NP) were calculated. The dependence of the gap on the size (n) of the nanoparticle will be presented. The effect of replacing S atoms with P, Se or Te atoms in the (ZnS)n nanoparticles and its influence in the gap will be also shown.

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