Effects of magnitude and direction of the biaxial compressive strain on the formation and migration of a vacancy in Ge by using density functional theory

2011 ◽  
Vol 110 (3) ◽  
pp. 033504 ◽  
Author(s):  
Joohwi Lee ◽  
Kwang Duk Na ◽  
Seung-Cheol Lee ◽  
Cheol Seong Hwang ◽  
Jung-Hae Choi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Compressive Strain ◽  
Functional Theory ◽  
And Migration

A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants

2021 ◽  
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Defect Formation ◽  
Defect Chemistry ◽  
Cation Diffusion ◽  
Functional Theory ◽  
Migration Barriers ◽  
Hubbard U ◽  
And Migration ◽  
Formation Energies

This paper studies comprehensively the defect chemistry and cation diffusion in α-Fe2O3. Defect formation energies and migration barriers are calculated using density functional theory with a theoretically calibrated Hubbard U...

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

Stability and migration of large oxygen clusters in UO2+x: Density functional theory calculations

2012 ◽  
Vol 136 (23) ◽  
pp. 234702 ◽  
Author(s):  
D. A. Andersson ◽  
F. J. Espinosa-Faller ◽  
B. P. Uberuaga ◽  
S. D. Conradson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Migration

Influence of Ti on the dissolution and migration of He in ZrCo based on first principles investigation

2019 ◽  
Vol 21 (27) ◽  
pp. 14692-14700 ◽  
Author(s):  
Qingqing Wang ◽  
Xianggang Kong ◽  
Huilei Han ◽  
Ge Sang ◽  
Guanghui Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Functional Theory ◽  
System P ◽  
And Migration

We have performed state-of-the-art ab initio calculations based on density functional theory to study the effect of Ti on helium dissolution and migration in a dilute Ti-doped ZrCo system.

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