Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations

2021 ◽  
Vol 23 (36) ◽  
pp. 20444-20452
Author(s):  
Lihong Zhang ◽  
Shunqing Wu ◽  
Jianwei Shuai ◽  
Zhufeng Hou ◽  
Zizhong Zhu
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Temperature And Pressure

The oxygen vacancy (left panel) and the vacancy formation energy as a function of temperature and pressure (right panel).

scholarly journals First-principles calculations of the vacancy formation energy in transition and noble metals

1999 ◽  
Vol 59 (18) ◽  
pp. 11693-11703 ◽  
Author(s):  
P. A. Korzhavyi ◽  
I. A. Abrikosov ◽  
B. Johansson ◽  
A. V. Ruban ◽  
H. L. Skriver
Keyword(s):  
First Principles ◽  
Noble Metals ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
First Principles Calculations

FIRST-PRINCIPLES STUDY OF OXYGEN-VACANCY Cu2O (111) SURFACE

2012 ◽  
Vol 11 (06) ◽  
pp. 1261-1280 ◽  
Author(s):  
HUANWEN WU ◽  
NING ZHANG ◽  
HONGMING WANG ◽  
SANGUO HONG
Keyword(s):  
Oxygen Vacancy ◽  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Oxygen Vacancies ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Formation Energies ◽  
Geometric And Electronic Properties

Geometric and electronic properties and vacancy formation energies for two kinds of oxygen-vacancy Cu 2 O (111) surfaces have been investigated by first-principles calculations. Results show that the relaxation happens mainly on the top three trilayers of surfaces. Two vacancies trap electrons of -0.11e and -0.27e, respectively. The effects of oxygen vacancies on the electronic structures are found rather localized. The electronic structures suggest that the oxygen vacancies enhance the electron donating ability of the surfaces to some extent. The energies of 1.75 and 1.43 eV for the formation of oxygen vacancies are rather low, which indicates the partially reduced surfaces are stable and easy to produce.

Oxygen vacancies in self-assemblies of ceria nanoparticles

2014 ◽  
Vol 2 (43) ◽  
pp. 18329-18338 ◽  
Author(s):  
Mahasin Alam Sk ◽  
Sergey M. Kozlov ◽  
Kok Hwa Lim ◽  
Annapaola Migani ◽  
Konstantin M. Neyman
Keyword(s):  
Oxygen Vacancy ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Ceria Nanoparticles ◽  
Oxygen Vacancy Formation ◽  
Noticeable Reduction

The corner Ce atoms are essential for a noticeable reduction of the oxygen vacancy formation energy, Ef(Ovac), in nanostructured CeO2.

scholarly journals Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3

2020 ◽  
Vol 124 (19) ◽  
pp. 10509-10522 ◽  
Author(s):  
Yoyo Hinuma ◽  
Takashi Kamachi ◽  
Nobutsugu Hamamoto ◽  
Motoshi Takao ◽  
Takashi Toyao ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Surface Oxygen ◽  
Energy Calculations ◽  
Surface Oxygen Vacancy ◽  
Oxygen Vacancy Formation

Oxygen vacancy formation energy in Pd-doped ceria: A DFT+U study

2007 ◽  
Vol 127 (7) ◽  
pp. 074704 ◽  
Author(s):  
Zongxian Yang ◽  
Gaixia Luo ◽  
Zhansheng Lu ◽  
Kersti Hermansson
Keyword(s):  
Oxygen Vacancy ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Doped Ceria ◽  
Oxygen Vacancy Formation
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