Effect of Cr on the hydrogen storage and electronic properties of BCC alloys: Experimental and first-principles study

2020 ◽  
Vol 45 (53) ◽  
pp. 28996-29008 ◽  
Author(s):  
M. Balcerzak ◽  
M. Wagstaffe ◽  
R. Robles ◽  
M. Pruneda ◽  
H. Noei
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Study

A first-principles study of the thermodynamic and electronic properties of Mg and MgH2 nanowires

2016 ◽  
Vol 18 (28) ◽  
pp. 19412-19419 ◽  
Author(s):  
Xinxing Wu ◽  
Ruiqi Zhang ◽  
Jinlong Yang
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials ◽  
First Principles Study ◽  
Thermodynamic Mechanism

The thermodynamic mechanism of MgH2 nanowires being good hydrogen storage materials is revealed.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

2009 ◽  
Vol 41 (10) ◽  
pp. 1795-1799 ◽  
Author(s):  
Tao He ◽  
Hongyu Zhang ◽  
Zhenhai Wang ◽  
Xuejuan Zhang ◽  
Zexiao Xi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Cobalt Silicide ◽  
First Principles Study
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