What is it about?
We studied the quasi-particle electronic structure of oxygen vacancies VO in rutile TiO2 using G0W0 approximation on top of GGA+U as a method of choice.
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Why is it important?
we concluded that applying G0W0@GGA+U, though it does not stabilize oxygen vacancy levels in the gap, however, it does correct the formation energies and transition levels more closely to the experimental measurements.
Perspectives
our GW results introduce V 2+O as the most dominant defect in the whole range of the gap with a fairly low formation energy, in agreement with experimental observations.
Ali Kazempour
Payame Noor University
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This page is a summary of: The quasi-particle electronic structure of charged oxygen vacancies in TiO2, Physica Scripta, October 2013, Institute of Physics Publishing,
DOI: 10.1088/0031-8949/88/05/055302.
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