First-principles study of stability, electronic properties and anisotropic elasticity of Al3M (M=Ti, Ta, V, Nb, Hf) intermetallic compounds

2020 ◽  
Vol 594 ◽  
pp. 412294 ◽  
Author(s):  
Yong Cao ◽  
Cong Zhang ◽  
Shenggang Zhou ◽  
Yang Xu ◽  
Bin Peng ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Intermetallic Compounds ◽  
First Principles ◽  
Anisotropic Elasticity ◽  
First Principles Study

Influence of M/A substitution on material properties of intermetallic compounds MSn2 (M = Fe, and Co; A = Li, and Na): a first-principles study

2020 ◽  
Vol 44 (48) ◽  
pp. 21218-21227
Author(s):  
Chol-Jun Yu ◽  
Un-Song Hwang ◽  
Yong-Chol Pak ◽  
Kyonga Rim ◽  
Chol Ryu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Intermetallic Compounds ◽  
Material Properties ◽  
First Principles ◽  
First Principles Study

Structural, elastic, and electronic properties, phonons, and defects of MASn2 (M = Fe, and Co; A = Li, and Na) were studied with DFT calculations.

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...

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