A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2

2009 ◽  
Vol 113 (17) ◽  
pp. 7322-7328 ◽  
Author(s):  
Benjamin J. Morgan ◽  
Graeme W. Watson
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Vacancy Formation ◽  
Theory U ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Oxygen Vacancy Formation

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.

scholarly journals A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

2018 ◽  
Vol 20 (32) ◽  
pp. 20970-20980 ◽  
Author(s):  
Jefferson Maul ◽  
Iêda Maria Garcia dos Santos ◽  
Julio Ricardo Sambrano ◽  
Silvia Casassa ◽  
Alessandro Erba
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Copper Doping ◽  
Oxygen Vacancy Formation ◽  
Mechanical Investigation

In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties.

Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3−δ)

2016 ◽  
Vol 18 (17) ◽  
pp. 12260-12269 ◽  
Author(s):  
Andrew M. Ritzmann ◽  
Johannes M. Dieterich ◽  
Emily A. Carter
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Defect Chemistry ◽  
Theory U ◽  
Functional Theory

Density functional theory + U calculations of oxygen vacancy formation in La0.5Sr0.5Co0.25Fe0.75O3 reveal a preference for configurations.

Computer Simulation of Oxygen Vacancy Formation in YFeO3 Perovskite

2020 ◽  
Vol 312 ◽  
pp. 355-360
Author(s):  
Anton A. Gnidenko ◽  
P.G. Chigrin ◽  
Evgeny A. Kirichenko
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Vacancy Formation ◽  
Functional Theory ◽  
Yttrium Orthoferrite ◽  
Oxygen Vacancy Formation ◽  
The Difference ◽  
High Concentrations ◽  
Atomic And Electronic Structure

The pseudopotential method and density functional theory with Hubbard correction were used to study changes in the atomic and electronic structure of yttrium orthoferrite (YFeO3) during vacancy formation. Depending on the value of non-stoichiometry in YFeO3−δ (δ = 0.0625 and 0.25), the energy gain of one of the two types of vacancy decreases from 0.3 to 0.1 eV. So it have been shown that high concentrations of oxygen vacancies make more insignificant the difference in the type of formed vacancies.

Sign in / Sign up

Export Citation Format

Share Document