scholarly journals Electronic structure and linear optical properties of Sr $\mathsf{_{2}}$ CuO $\mathsf{_{2}}$ Cl $\mathsf{_{2}}$ studied from the first principles calculation

2003 ◽  
Vol 35 (2) ◽  
pp. 217-221 ◽  
Author(s):  
H. Weng ◽  
X. Wan ◽  
J. Zhou ◽  
J. Dong
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculation ◽  
Linear Optical Properties ◽  
Linear Optical

scholarly journals Controlling the non-linear optical properties of MgO by tailoring the electronic structure

2020 ◽  
Vol 126 (3) ◽  
Author(s):  
Mukhtar Hussain ◽  
Hugo Pires ◽  
Willem Boutu ◽  
Dominik Franz ◽  
Rana Nicolas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
First Principle ◽  
Substitutional Doping ◽  
Pseudo Potential ◽  
Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO

2008 ◽  
Vol 25 (10) ◽  
pp. 3735-3738 ◽  
Author(s):  
Zhang Fu-Chun ◽  
Zhang Zhi-Yong ◽  
Zhang Wei-Hu ◽  
Yan Jun-Feng ◽  
Yun Jiang-Ni
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculation ◽  
Doped Zno

ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF A PHOTOLUMINESCENT TANTALITE: EuKNaTaO5

2011 ◽  
Vol 22 (03) ◽  
pp. 263-269
Author(s):  
XIAOLI ZHANG ◽  
GUOREN ZHANG ◽  
TING JIA ◽  
YING GUO ◽  
ZHI ZENG
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Experimental Result ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Visible Part ◽  
Linear Optical Properties ◽  
Linear Optical

The electronic structure and linear optical properties of luminescent material EuKNaTaO5 are investigated by employing full-potential linear augmented plane wave method. Our results show highly localized Eu 4f states which pinned in the energy range below the unoccupied Ta 5d states and over the occupied O 2p states. The optical spectra are analyzed and interpreted in terms of the electronic structure. It is found that Eu ions absorb the major parts of the incident energy below 3.3 eV. This is in accordance with the experimental result that EuKNaTaO5 phosphor is efficient under the excitation of 535 nm (2.3 eV) visible part of the spectrum. The linear optical properties are found to be anisotropic.

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