DOI: 10.1063/1.1924600. On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models

On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models

10.1063/1.1924600

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The properties of isolated neutral oxygen vacancies and divacancies of metal oxides of increasing complexity (MgO, CaO, α-Al2O3, and ZnO) have been studied by means of density-functional theory within a supercell periodic approach. Vacancy formation energies, vacancy–vacancy interactions, and geometry rearrangements around these point defects have been investigated in detail. The characterization of the electronic structure of these point defects has been established by analysis of the density of states and of the topology of the electron density and of electron localization function. It is found that the chemical character of the oxide determines the properties of the oxygen vacancies. For the covalent ZnO oxide, a more complex scheme arises in which the relaxation around the oxygen vacancy is much larger leading to the formation of Zn4-like almost metallic particles in the crystal. The relationship of these structures with the crystal shear planes is discussed. The present study shows that supercells containing ∼200–300 atoms provide converged values for the geometric and electronic structure of oxygen vacancies of these metal oxides in the point defect low concentration limit.

Bibliography

Carrasco, J., Lopez, N., & Illas, F. (2005). On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models. The Journal of Chemical Physics, 122(22).

Authors 3

Javier Carrasco (first)
Nuria Lopez (additional)
Francesc Illas (additional)

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Dates

Type	When
Created	20 years, 2 months ago (June 10, 2005, 6:05 p.m.)
Deposited	2 years, 1 month ago (July 31, 2023, 7:14 p.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:45 a.m.)
Issued	20 years, 2 months ago (June 8, 2005)
Published	20 years, 2 months ago (June 8, 2005)
Published Online	20 years, 2 months ago (June 14, 2005)
Published Print	20 years, 2 months ago (June 8, 2005)

Funders 0

None

BibTeX

@article{Carrasco_2005, title={On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1924600}, DOI={10.1063/1.1924600}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Carrasco, Javier and Lopez, Nuria and Illas, Francesc}, year={2005}, month=jun }

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