First-principles calculation for local electronic structure and optical properties of BaTaO<sub>2</sub>N

2012 ◽  
Vol 42 (4) ◽  
pp. 400-405
Author(s):  
XiangWe KE ◽  
ChunYan YANG ◽  
LiMin ZHANG ◽  
Rong ZHANG
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculation ◽  
Local Electronic Structure

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

scholarly journals Electronic structure and optical properties of TaC from the first principles calculation

2005 ◽  
Vol 44 (3) ◽  
pp. 281-286 ◽  
Author(s):  
M. Sahnoun ◽  
C. Daul ◽  
J. C. Parlebas ◽  
C. Demangeat ◽  
M. Driz
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

Theoretical and experimental studies of Ba2SmTaO6 on crystal structure, electronic structure and optical properties

2018 ◽  
Vol 6 (7) ◽  
pp. 1806-1814
Author(s):  
Jiayi Zheng ◽  
Song Wang ◽  
Lihong Gao ◽  
Zhuang Ma ◽  
Fuchi Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Experimental Studies ◽  
Experimental Methods ◽  
First Principles Calculation

The crystal structure, electronic structure and optical properties of Ba2SmTaO6 have been studied by first-principles calculation, including GGA and GGA+U, as well as by experimental methods.

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