TY - JOUR
T1 - Electronic structure of a single oxygen vacancy in rutile TiO2
AU - Tit, N.
PY - 1993/11/1
Y1 - 1993/11/1
N2 - 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.
AB - 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.
KW - Impurity and defect levels
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U2 - 10.1007/BF02451685
DO - 10.1007/BF02451685
M3 - Article
AN - SCOPUS:51249164712
SN - 0392-6737
VL - 15
SP - 1405
EP - 1414
JO - Nuovo Cimento della Societa Italiana di Fisica D - Condensed Matter, Atomic, Molecular and Chemical Physics, Biophysics
JF - Nuovo Cimento della Societa Italiana di Fisica D - Condensed Matter, Atomic, Molecular and Chemical Physics, Biophysics
IS - 11
ER -