First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH3Crystals: Novel Hydrogen Storage Material

2011 ◽  
Vol 115 (12) ◽  
pp. 2836-2841 ◽  
Author(s):  
Ali H. Reshak ◽  
Mikhail Y. Shalaginov ◽  
Yasir Saeed ◽  
I. V. Kityk ◽  
S. Auluck
Keyword(s):  
Optical Properties ◽  
Hydrogen Storage ◽  
First Principles ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Electronic And Optical Properties ◽  
Perovskite Type

scholarly journals Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19432-19436 ◽  
Author(s):  
Feng Li ◽  
Urs Aeberhard ◽  
Hong Wu ◽  
Man Qiao ◽  
Yafei Li
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Global Minimum ◽  
Metal Hydrides ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
The Past ◽  
Negative Poisson's Ratio

As one of the most prominent metal-hydrides, beryllium hydride has received much attention over the past several decades, since 1978, and is considered as an important hydrogen storage material.

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

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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