Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: a first-principles study

2019 ◽  
Vol 15 (4) ◽  
pp. 369
Author(s):  
Haibo Niu ◽  
Guangde Chen ◽  
Youzhang Zhu ◽  
Yelong Wu ◽  
Honggang Ye
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study ◽  
Spontaneous Polarisation

Oxygen vacancies induced ferromagnetic behaviors in Co3O4–: An experimental and first-principles study

2018 ◽  
Vol 660 ◽  
pp. 287-293 ◽  
Author(s):  
P. Wang ◽  
C. Jin ◽  
P. Li ◽  
D.X. Zheng ◽  
J.L. Gong ◽  
...  
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study

Tritium trapping and migration mechanisms in Li2O: a first-principles study

2019 ◽  
Vol 21 (10) ◽  
pp. 5474-5480
Author(s):  
Xin Xiang ◽  
Guikai Zhang ◽  
Feilong Yang ◽  
Tao Tang
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study ◽  
Migration Mechanism ◽  
And Migration

The tritium migration mechanism in Li2O is that the bred tritium is firstly trapped by oxygen vacancies, the tritium detrapped from oxygen vacancies subsequently forms tritium substituents, which then migrate by hopping along the lithium lattice.

Bridging or in-Plane Oxygen Vacancies for a High-Performance Chemoresistive Gas Sensors? a First-Principles Study

2020 ◽  
Vol MA2020-01 (28) ◽  
pp. 2111-2111
Author(s):  
Soufiane Krik ◽  
Andrea Gaiardo ◽  
Matteo Valt ◽  
Barbara Fabbri ◽  
Cesare Malagù ◽  
...  
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
High Performance ◽  
Oxygen Vacancies ◽  
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
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