Dear all,
I have made
TDOS calculations for rutile-TiO2 with oxygen vacancy in the center of the
supercell with 96 atoms. I have used LSDA+U and LDA+U approaches. Non
spin-polarized
calculations showed enlargement of the energy gap with slight shift of defect
level. Spin-polarized calculations didn?t give changes in the value of Eg,
however defect level appreciably went down. Experimental value of the gap is 3
eV, defect level is 2 eV above valence band top.
So, I have
a question: which of these two approaches give me true result?
?
Thanks in
advance,
Maxim
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