Vacancy and interstitial defects in hafnia

@inproceedings{Foster2002VacancyAI,
  title={Vacancy and interstitial defects in hafnia},
  author={Adam S. Foster and F. L{\'o}pez Gejo and Alexander L. Shluger and R. M. Nieminen},
  year={2002}
}
We have performed plane wave density functional theory calculations of atomic and molecular interstitial defects and oxygen vacancies in monoclinic hafnia $({\mathrm{HfO}}_{2}).$ The atomic structures of singly and doubly positively charged oxygen vacancies, and singly and doubly negatively charged interstitial oxygen atoms and molecules are investigated. We also consider hafnium vacancies, substitutional zirconium, and an oxygen vacancy paired with substitutional zirconium in hafnia. Our… CONTINUE READING

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