The electronic, magnetic and optical properties of Ba2MUO6 compounds with (M = Ni, Co, Cd and Zn): DFT calculation

2021 ◽  
Vol 53 (7) ◽  
Author(s):  
M. Arejdal ◽  
A. Abbassi ◽  
A. Kadiri
Keyword(s):  
Optical Properties ◽  
Dft Calculation

scholarly journals Solvatochromism and pH effect on the emission of a triphenylimidazole-phenylacrylonitrile derivative: experimental and DFT studies

RSC Advances ◽  
2019 ◽  
Vol 9 (21) ◽  
pp. 12085-12096 ◽  
Author(s):  
Karnambaram Anandhan ◽  
Margarita Cerón ◽  
Venkatesan Perumal ◽  
Paulina Ceballos ◽  
Paola Gordillo-Guerra ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solid State ◽  
Dft Calculation ◽  
Ph Effect ◽  
Imidazole Derivative ◽  
Dft Studies ◽  
Ph Values

The optical properties of an imidazole derivative were studied at various pH values and in solvents and the solid-state through experimental and DFT calculation.

scholarly journals Impact of annealing on the structural and optical properties of ZnO nanoparticles and tracing the formation of clusters via DFT calculation

2020 ◽  
Vol 13 (1) ◽  
pp. 2207-2218 ◽  
Author(s):  
Rezq Naji Aljawfi ◽  
Mohammad Jane Alam ◽  
F. Rahman ◽  
Shabbir Ahmad ◽  
Aga Shahee ◽  
...  
Keyword(s):  
Optical Properties ◽  
Zno Nanoparticles ◽  
Dft Calculation ◽  
Structural And Optical Properties

scholarly journals DFT Calculation on the Electronic Structure and Optical Properties of InxGa1-xN Alloy Semiconductors

2019 ◽  
Vol 26 (2) ◽  
pp. 127-132
Author(s):  
Xuewen WANG ◽  
Wenwen LIU ◽  
Chunxue ZHAI ◽  
Jiangni YUN ◽  
Zhiyong ZHANG
Keyword(s):  
Optical Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Density Functional ◽  
Dft Calculation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Photoelectric Performance ◽  
The Density Functional Theory ◽  
Alloy Semiconductors

Using the density functional theory (DFT) of the first principle and Generalized gradient approximation method, the electronic structures and optical properties of the InxGa1-xN crystals with different x (x = 0.25, 0.5, 0.75, 1) have been calculated in this paper. The influence of the electronic structure on the properties has been analyzed. Then the influence of doping quantity on the characteristics has been summarized, which also indicates the trend of complex dielectric function, absorption spectrum and transitivity. With the increase of x, the computational result shows that the optical band gap (i.e.Eg) of the InxGa1-xN crystal tends to be narrow, then the absorption spectrum shifts to the low-energy direction. And the Fermi energy slightly moves to the bottom of conduction band which would cause the growth of conductivity by increasing x. In a word, the InxGa1-xN compound can be achieved theoretically the adjustable Eg and photoelectric performance with x, which will be used in making various optoelectronic devices including solar cell and sensors.

scholarly journals DFT calculation of optical properties of new neutral hexacoordinated Si(bzimpy)2 complexes

2019 ◽  
Vol 3 (2) ◽  
pp. 183-190
Author(s):  
A.N. Bimukhanov ◽  
A.A. Aldongarov ◽  
T.A. Schmedake
Keyword(s):  
Optical Properties ◽  
Dft Calculation

DFT Calculation of Static First Hyperpolarizabilities and Linear Optical Properties of Metal Alkynyl Complexes

2014 ◽  
Vol 33 (10) ◽  
pp. 2434-2447 ◽  
Author(s):  
Erandi Kulasekera ◽  
Simon Petrie ◽  
Robert Stranger ◽  
Mark G. Humphrey
Keyword(s):  
Optical Properties ◽  
Dft Calculation ◽  
Linear Optical Properties ◽  
Linear Optical
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