scholarly journals Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study

2020 ◽  
Vol 7 (6) ◽  
pp. 065505
Author(s):  
Kazume Nishidate ◽  
Achy Adiko ◽  
Michiaki Matsukawa ◽  
Haruka Taniguchi ◽  
Arisa Sato ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Crystal Structures ◽  
First Principles ◽  
Double Perovskites ◽  
First Principles Study

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

First-principles study of lead-free double perovskites Rb2TeX6 (X = Cl, Br, and I) for solar cells and renewable energy

2021 ◽  
Vol 266 ◽  
pp. 115064
Author(s):  
Q. Mahmood ◽  
M.H. Alhossainy ◽  
M.S. Rashid ◽  
Tahani H. Flemban ◽  
Hind Althib ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Solar Cells ◽  
First Principles ◽  
Lead Free ◽  
Double Perovskites ◽  
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...

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