Phase Stability, Electronic Structure, Compressibility, Elastic and Optical Properties of a Newly Discovered Ti3SnC2: A First-Principle Study

2011 ◽  
Vol 94 (11) ◽  
pp. 3907-3914 ◽  
Author(s):  
Xiaodong He ◽  
Yuelei Bai ◽  
Yang Chen ◽  
Chuncheng Zhu ◽  
Mingwei Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Phase Stability ◽  
First Principle

First principle study on phase stability and electronic structure of YCu

2007 ◽  
Vol 368 (6) ◽  
pp. 495-498 ◽  
Author(s):  
Y.J. Shi ◽  
Y.L. Du ◽  
G. Chen ◽  
G.L. Chen
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principle

Electronic Structure and Optical Properties of Antimony-Doped SnO 2 from First-Principle Study

2012 ◽  
Vol 57 (1) ◽  
pp. 145-150 ◽  
Author(s):  
Peng-Fei Lu ◽  
Yue Shen ◽  
Zhong-Yuan Yu ◽  
Long Zhao ◽  
Qiong-Yao Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle

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 Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)

2020 ◽  
Vol 41 (1) ◽  
pp. 38-47
Author(s):  
闫宇星 YAN Yu-xing ◽  
汪 帆 WANG Fan ◽  
李付绍 LI Fu-shao ◽  
张珏璇 ZHANG Jue-xuan ◽  
王红成 WANG Hong-chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

First-principle study of electronic structure and optical properties of SiC nano films

2019 ◽  
Vol 34 (11) ◽  
pp. 115015
Author(s):  
Yanan Niu ◽  
Huijun Hu ◽  
Wenshu Zhang ◽  
Jianguo Li ◽  
Liqing Qiao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle

First-principle investigation of electronic structure and optical properties of In-doped wurtzite ZnO

2011 ◽  
Vol 5 (2/3) ◽  
pp. 262 ◽  
Author(s):  
Pei Li ◽  
Xiaoliang Wang ◽  
Huan Wang ◽  
Xifu Song ◽  
Tao Xi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3480-3486 ◽  
Author(s):  
Lili Sun ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Dandan Yu ◽  
Yinghua Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Infrared Region ◽  
First Principle ◽  
Fe Doping ◽  
Visible Absorption ◽  
First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

First principle study of electronic structure and optical properties of Mo doped ZnO with different concentrations

Optik ◽  
2021 ◽  
Vol 228 ◽  
pp. 166136
Author(s):  
Zhaoyang Li ◽  
Mei Xiong ◽  
Xinli Li ◽  
Jiwen Li ◽  
Nannan Wang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Doped Zno
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