Band structure, Fermi surface, elastic, thermodynamic, and optical properties of AlZr 3 , AlCu 3 , and AlCu 2 Zr: First-principles study

2016 ◽  
Vol 25 (8) ◽  
pp. 083101 ◽  
Author(s):  
R Parvin ◽  
F Parvin ◽  
M S Ali ◽  
A K M A Islam
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Fermi Surface ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study on the band structure and optical properties of strained Ru2Si3 semiconductor

2010 ◽  
Vol 59 (3) ◽  
pp. 2027
Author(s):  
Cui Dong-Meng ◽  
Xie Quan ◽  
Chen Qian ◽  
Zhao Feng-Juan ◽  
Li Xu-Zhen
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
First Principles ◽  
First Principles Study

First principles study on band structure and optical properties of N-doped CuAlO2

2018 ◽  
Vol 545 ◽  
pp. 167-171 ◽  
Author(s):  
Ye Wang ◽  
Weiwei Liu ◽  
Hongxia Chen ◽  
Xiaobo Chen ◽  
Chenglin Liu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
First Principles ◽  
First Principles Study

scholarly journals Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

ACS Omega ◽  
2021 ◽  
Vol 6 (17) ◽  
pp. 11418-11426
Author(s):  
Xiaojiao Wang ◽  
Yongliang Yong ◽  
Wenwen Yang ◽  
Aodi Zhang ◽  
Xiangyi Xie ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Study

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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