Arsenene and antimonene doped by group-VA atoms: First-principles studies of the geometric structures, electronic properties and STM images

2019 ◽  
Vol 553 ◽  
pp. 195-201 ◽  
Author(s):  
Yonghong Hu ◽  
Ting Shu ◽  
Caixia Mao ◽  
Li Xue ◽  
Zhong Yan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Geometric Structures ◽  
Stm Images ◽  
Atoms First

Geometric structures and electronic properties of the Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound family: a systematic DFT study

2018 ◽  
Vol 6 (48) ◽  
pp. 13241-13249 ◽  
Author(s):  
Xiaoyu Ma ◽  
Dahu Chang ◽  
Chunxiang Zhao ◽  
Rui Li ◽  
Xiaoyu Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ternary Compound ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Dft Study ◽  
Geometric Structures ◽  
Functional Theory

The geometric structure and electronic properties of Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound have been studied by means of first-principles density functional theory.

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

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

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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