Exceptionally long-ranged lattice relaxation in oxygen-deficient Ta 2O5

Yong Yang, Osamu Sugino, Yoshiyuki Kawazoe

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9 Citations (Scopus)


The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 Å from the vacancy site. The lattice relaxation has significant effects on the vacancy formation energy as well as the electronic structures. The long-ranged behavior of the lattice relaxation is explained in terms of the Hellmann-Feynman forces and the potential energy surface related to the variation of Ta-O bond lengths.

Original languageEnglish
Pages (from-to)16-20
Number of pages5
JournalSolid State Communications
Publication statusPublished - 2014 Oct


  • A. Defects
  • D. Electronic Structures
  • D. Lattice Relaxation


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