First principles study of oxygen vacancies near nickel/zirconia interface

Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

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5 Citations (Scopus)


The effect of the nickel/zirconia (111) interface on oxygen vacancy formation energies in zirconia is investigated utilizing first principles simulation. The relationship between vacancy formation energy and the Fermi level is found to be similar to that calculated in the bulk system when the vacancy is located at three oxygen layers away from the interface. Moreover, we find a modulation of about 1 eV in the formation energies when the vacancies are located closer to the interface and relate this to the interface electronic states.

Original languageEnglish
Pages (from-to)93-100
Number of pages8
Journale-Journal of Surface Science and Nanotechnology
Publication statusPublished - Mar 6 2010
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • Bioengineering
  • Condensed Matter Physics
  • Mechanics of Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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