A computational study of intrinsic and extrinsic defects in LiNbO 3

Romel M. Araujo, Krisztián Lengyel, Robert A. Jackson, László Kovács, Mário E.G. Valerio

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38 Citations (Scopus)


Lithium niobate is a material with many important technological applications as a result of its diverse physical properties. Using a recently derived interatomic potential, intrinsic defect energies have been calculated leading to conclusions about the defect properties of the material that are compared with experimental conclusions. The incorporation of dopant ions into the structure is also considered, and solution energies are calculated, which enable predictions to be made about which ions are most easily added and which solution energy schemes are favoured energetically.

Original languageEnglish
Article number046211
JournalJournal of Physics Condensed Matter
Issue number4
Publication statusPublished - Jan 31 2007


ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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