The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe2

2014 ◽  
Vol 592 ◽  
pp. 92-99 ◽  
Author(s):  
A.H. Reshak ◽  
Wilayat Khan
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Charge Density ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Functional Study ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Linear And Nonlinear ◽  
Density Linear

scholarly journals Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

2015 ◽  
Vol 2015 ◽  
pp. 1-11 ◽  
Author(s):  
Jisha Annie Abraham ◽  
Gitanjali Pagare ◽  
Sankar P. Sanyal
Keyword(s):  
Optical Properties ◽  
Charge Density ◽  
Density Of States ◽  
Density Functional ◽  
Electronic Charge ◽  
Ambient Conditions ◽  
Electronic Charge Density ◽  
Electronic Band ◽  
Metallic Behavior ◽  
Calculated Density

The electronic properties of magnetic cubic AuCu3 type GdX3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA + U approach to get accurate results in the present study. The electronic band structures as well as density of states reveal that the studied compounds show metallic behavior under ambient conditions. The calculated density of states at the Fermi level N(EF) shows good agreement with the available experimental results. The calculated electronic charge density plots show the presence of ionic bonding in all the compounds along with partial covalent bonding except in GdIn3. The complex optical dielectric function’s dispersion and the related optical properties such as refractive indices, reflectivity, and energy-loss function were calculated and discussed in detail.

The influence of replacing Se by Te on electronic structure and optical properties of Tl4PbX3(X = Se or Te): experimental and theoretical investigations

RSC Advances ◽  
2015 ◽  
Vol 5 (124) ◽  
pp. 102173-102181 ◽  
Author(s):  
A. H. Reshak ◽  
Z. A. Alahmed ◽  
I. E. Barchij ◽  
M. Yu. Sabov ◽  
K. J. Plucinski ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Charge Density ◽  
Single Crystals ◽  
Energy Band ◽  
Energy Band Structure ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Theoretical Investigations

The energy band structure, electronic charge density and optical features of Tl4PbSe3and Tl4PbTe3single crystals were studied within a framework of the recently modified Becke–Johnson potential (mBJ).

scholarly journals Linear and nonlinear optical response of MgxZn1−xO: A density functional study

2011 ◽  
Vol 406 (13) ◽  
pp. 2632-2636 ◽  
Author(s):  
G. Murtaza ◽  
Iftikhar Ahmad ◽  
B. Amin ◽  
A. Afaq ◽  
F. Ghafoor ◽  
...  
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Optical Response ◽  
Nonlinear Optical Response ◽  
Functional Study ◽  
Density Functional Study ◽  
Linear And Nonlinear

scholarly journals Dielectric and Absorbate Effects on the Optical Properties of Phosphazenes

1993 ◽  
Vol 328 ◽  
Author(s):  
KIM F. Ferris ◽  
W. D. Samuels ◽  
Y. Morita ◽  
G. J. Exarhos
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Electronic Structure Calculations ◽  
Model Systems ◽  
Cyclic Molecules ◽  
Out Of Plane ◽  
Linear And Nonlinear ◽  
Bonding Systems ◽  
Structure Calculations

ABSTRACTThe optical response of polyphosphazenes can be directly related to the π (out-of-plane) and π′ (in-plane) bonding interactions intrinsic to the electronic structure of these Materials. Altering this structure either by hydrogen bonding or absórbate effects, affects both the linear and nonlinear optical susceptibilities. In this paper, we have performed electronic structure calculations on the cyclic Molecules, P3N3 (NHCH3)6, P3N3(SCH3)6, P3N3 (OCH3)6 and P4N4 (NHCH3)8 as model systems for the polymer. Charge distribution arguments are discussed to explain the influence of a polarizing electric field on the π bonding systems, and are used to suggest methods to enhance their nonlinearities.

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