First-Principles Study of the Electronic Properties and Relative Stabilities for the Single- and Double-Walled “Zig–Zag” Carbon Nanotubes

2012 ◽  
Vol 7 (1) ◽  
pp. 73-76 ◽  
Author(s):  
I. V. Vorobyev ◽  
D. V. Rybkovskiy ◽  
A. V. Osadchy ◽  
E. D. Obraztsova
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
First Principles ◽  
Relative Stabilities ◽  
First Principles Study

scholarly journals Phase diagram, stability and electronic properties of an Fe–P system under high pressure: a first principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (26) ◽  
pp. 15986-15991 ◽  
Author(s):  
Ziyuan Zhao ◽  
Lulu Liu ◽  
Shoutao Zhang ◽  
Tong Yu ◽  
Fei Li ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
P System ◽  
Relative Stabilities ◽  
First Principles Study ◽  
Binary Compounds

The phase diagram and relative stabilities of Fe–P binary compounds are reliably determined at pressures of up to 400 GPa.

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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