First-principles study on the electronic structures and diffusion behaviors of intrinsic defects in BiOCl

2022 ◽  
Vol 203 ◽  
pp. 111088
Author(s):  
Kang Xu ◽  
Zhongfei Xu ◽  
Liang Wang ◽  
Haifeng Feng ◽  
Feng Pan ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Behaviors

First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC

2020 ◽  
Vol 127 (8) ◽  
pp. 085702 ◽  
Author(s):  
Xiaolan Yan ◽  
Pei Li ◽  
Lei Kang ◽  
Su-Huai Wei ◽  
Bing Huang
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Properties

First-principles study of the binding preferences and diffusion behaviors of solutes in vanadium alloys

2016 ◽  
Vol 660 ◽  
pp. 55-61 ◽  
Author(s):  
Lei Deng ◽  
Xingming Zhang ◽  
Jianfeng Tang ◽  
Huiqiu Deng ◽  
Shifang Xiao ◽  
...  
Keyword(s):  
First Principles ◽  
Vanadium Alloys ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Behaviors

First-principles study of hydrogen retention and diffusion behaviors in 4H-SiC

2018 ◽  
Vol 122 ◽  
pp. 362-370 ◽  
Author(s):  
Xiao-Yong Yang ◽  
Ziwei Wang ◽  
Yong Lu ◽  
Ziyi Sun ◽  
Shahid Hussain ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Hydrogen Retention ◽  
And Diffusion ◽  
Diffusion Behaviors

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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