First‐principles study of the atomic structures, electronic properties, and surface stability of BaTiO 3 (001) and (011) surfaces

2019 ◽  
Vol 51 (10) ◽  
pp. 1021-1032 ◽  
Author(s):  
Mi Zhong ◽  
Wei Zeng ◽  
Fu‐Sheng Liu ◽  
Bin Tang ◽  
Qi‐Jun Liu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Surface Stability ◽  
Atomic Structures ◽  
First Principles Study

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (001) surface

2007 ◽  
Vol 601 (23) ◽  
pp. 5412-5418 ◽  
Author(s):  
Meng-Qiu Cai ◽  
Chun-Hong Tang ◽  
Xin Tan ◽  
Hui-Qiu Deng ◽  
Wang-Yu Hu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Atomic Structures ◽  
First Principles Study

The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study

2016 ◽  
Vol 4 (48) ◽  
pp. 11566-11571 ◽  
Author(s):  
Xun-Wang Yan ◽  
Chunfang Zhang ◽  
Guohua Zhong ◽  
Dongwei Ma ◽  
Miao Gao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dopant Concentration ◽  
Stable Structure ◽  
Atomic Structures ◽  
First Principles Study

A K2-A phase for potassium-doped phenanthrene: the most stable structure and optimum dopant concentration.

First-principles study of atomic structures and electronic properties of ultrathin Bi films on Ge(111)

2014 ◽  
Vol 626 ◽  
pp. 68-75 ◽  
Author(s):  
Chia-Hsiu Hsu ◽  
Hua-Rong Chang ◽  
Feng-Chuan Chuang ◽  
Yu-Tzu Liu ◽  
Zhi-Quan Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Atomic Structures ◽  
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

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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