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

Yong Yang, Osamu Sugino, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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
Volume195
DOIs
Publication statusPublished - 2014 Oct

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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