Theoretical Studies on the Geometrical and Electronic Structures of C-Doped ZnO under High Pressure

2019 ◽  
Vol 93 (12) ◽  
pp. 2407-2413
Author(s):  
Ling-Ping Xiao ◽  
Xiao-Bin Li ◽  
Li Zeng
Keyword(s):  
High Pressure ◽  
Electronic Structures ◽  
Theoretical Studies ◽  
Doped Zno

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Electronic Structures of Well-Aligned Er-Doped ZnO Nanorod Arrays

2011 ◽  
Vol 11 (12) ◽  
pp. 10615-10619 ◽  
Author(s):  
Cheng-Ying Chen ◽  
Kun-Yu Lai ◽  
Jian-Wei Lo ◽  
Chin-An Lin ◽  
Shu-Hsien Chiu ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Zno Nanorod ◽  
Nanorod Arrays ◽  
Zno Nanorod Arrays ◽  
Doped Zno ◽  
Er Doped

Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

2008 ◽  
Vol 862 (1-3) ◽  
pp. 98-104 ◽  
Author(s):  
CaiRong Zhang ◽  
WanZhen Liang ◽  
HongShan Chen ◽  
YuHong Chen ◽  
ZhiQiang Wei ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Theoretical Studies

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

scholarly journals Theoretical Studies on the Geometries and Electronic Structures of the (111) Surfaces of Transition-Metal Carbides

2003 ◽  
Vol 19 (01) ◽  
pp. 40-45
Author(s):  
Zhang Yong-Fan ◽  
◽  
Li Jun-Qian ◽  
Ding Kai-Ning ◽  
Chen Wen-Kai ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Theoretical Studies ◽  
Metal Carbides ◽  
Transition Metal Carbides
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