A new approach to second order corrections based on density functional theory

1988 ◽  
Vol 34 (S22) ◽  
pp. 71-76 ◽  
Author(s):  
Jos� L. G�zquez ◽  
Alberto Vela
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Second Order ◽  
Functional Theory ◽  
New Approach

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38300-38309 ◽  
Author(s):  
Chun-Guang Liu ◽  
Ming-Li Gao ◽  
Zhi-Jian Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

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