Electronic structure of a single oxygen vacancy in rutile TiO2

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3 Citations (Scopus)


I report calculations of the electronic structure of an ideal (undistorted) oxygen vacancy in rutile TiO2 using the equation-of-motion method. I use a full phenomenological tight-binding Hamiltonian due to Vos to describe the electronic structure. The bulk band structure is also discussed in detail using the traditional Green's-function method. I illustrate an efficient way to calculate the perfect-crystal Green's-function matrix elements for any structure, including those that belong to non-symmorphic space groups. The results show that the oxygen vacancy in rutile TiO2 results in deeply localized states in its vicinty.

Original languageEnglish
Pages (from-to)1405-1414
Number of pages10
JournalIl Nuovo Cimento D
Issue number11
Publication statusPublished - Nov 1993
Externally publishedYes


  • Impurity and defect levels

ASJC Scopus subject areas

  • General Physics and Astronomy


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