First-principles study of Sc-doping effect on the stability, electronic structure and photocatalytic properties of Sr2TiO4

2013 ◽  
Vol 542 ◽  
pp. 276-280 ◽  
Author(s):  
J.N. Yun ◽  
Z.Y. Zhang ◽  
J.F. Yan ◽  
W. Zhao
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Photocatalytic Properties ◽  
Doping Effect ◽  
First Principles Study ◽  
The Stability

First-principles study of the stability and electronic structure of metal hydrides

2002 ◽  
Vol 66 (14) ◽  
Author(s):  
H. Smithson ◽  
C. A. Marianetti ◽  
D. Morgan ◽  
A. Van der Ven ◽  
A. Predith ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Metal Hydrides ◽  
First Principles Study ◽  
Structure Of Metal ◽  
The Stability

scholarly journals First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

2015 ◽  
Vol 51 (14) ◽  
pp. 2867-2870 ◽  
Author(s):  
Jie Yu ◽  
Qimin Yan ◽  
Wei Chen ◽  
Anubhav Jain ◽  
Jeffrey B. Neaton ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Evolution ◽  
First Principles ◽  
Photocatalytic Properties ◽  
First Principles Study

We present a first-principles study of MnNiO3, a promising oxygen-evolution photocatalyst.

scholarly journals First-principles study on the stability and electronic structure of monolayer GaSe with trigonal-antiprismatic structure

2020 ◽  
Vol 102 (23) ◽  
Author(s):  
Hirokazu Nitta ◽  
Takahiro Yonezawa ◽  
Antoine Fleurence ◽  
Yukiko Yamada-Takamura ◽  
Taisuke Ozaki
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Study ◽  
The Stability

scholarly journals A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb2Sn1−xTexI6 for solar cell applications

2021 ◽  
Author(s):  
Muhammad Faizan ◽  
Jiahao Xie ◽  
Ghulam Murtaza ◽  
Carlos Echeverría-Arrondo ◽  
Thamraa Alshahrani ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Solar Cell ◽  
First Principles ◽  
Double Perovskite ◽  
Optoelectronic Properties ◽  
First Principles Study ◽  
Photovoltaic Application ◽  
The Stability

Substitutional alloying can enhance the stability and improve the optoelectronic properties of vacancy-ordered double perovskite A2BX6 for potential photovoltaic application.

First-principles study of the stability and electronic structure of Ni–Fe Alloy within three different space groups

2021 ◽  
Vol 571 (1) ◽  
pp. 175-182
Author(s):  
Ding Ma ◽  
Zhenhua Wang ◽  
Huining Zhao ◽  
Jiuye Chen ◽  
Fengyi Ke
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Space Groups ◽  
First Principles Study ◽  
The Stability
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