Density Functional Theory Study of ZnIn 2 S 4 and CdIn 2 S 4 Polymorphs Using Full‐Potential Linearized Augmented Plane Wave Method and Modified Becke–Johnson Potential

2019 ◽  
Vol 257 (1) ◽  
pp. 1900485
Author(s):  
Yuan Jue Zhang ◽  
Hong Ming Tang ◽  
Shang-Peng Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Full Potential ◽  
Wave Method ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave

First Principle Investigation of Structural, Electronic and Optical Properties of Quaternary BxInyGa1−x−yN Compounds

SPIN ◽  
2020 ◽  
Vol 10 (04) ◽  
pp. 2050024 ◽  
Author(s):  
M’hamed Larbi ◽  
Ali Bentouaf ◽  
Abdelkader Bouazza ◽  
Bouharkat Mbarek ◽  
Brahim Aïssa
Keyword(s):  
Density Functional ◽  
Nonlinear Dependence ◽  
Full Potential ◽  
Quaternary Alloys ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Zinc Blende ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave

We report on our results obtained on the physical properties of BxInyGa[Formula: see text]N quaternary alloys in the zinc-blende phase that are thoroughly considered by the linearized augmented plane wave method, with a full potential within density functional theory, for different concentrations [Formula: see text] and [Formula: see text] as employed in the Wien2k code. We calculated the structural properties, including lattice constant [Formula: see text] and the bulk modulus [Formula: see text]. We computed as well the band structures, the dielectric constant and the refractive index of our quaternary alloys compounds. Finally, nonlinear dependence on the compositions [Formula: see text] and [Formula: see text] are investigated in-depth and still expecting for experimental confirmations. To the best of our knowledge, this is the first theoretical investigation of BxInyGa[Formula: see text]N alloy conducted to date.

scholarly journals Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

RSC Advances ◽  
2014 ◽  
Vol 4 (23) ◽  
pp. 11967-11974 ◽  
Author(s):  
A. H. Reshak ◽  
Saleem Ayaz Khan ◽  
S. Auluck
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Full Potential ◽  
Wave Method ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Linear And Nonlinear

The linear and nonlinear optical susceptibilities of AA and AB stacking of the carbon nitride polymorph were calculated using the all electron full potential linear augmented plane wave method based on density functional theory.

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