Can someone help me with doing the dft+U calculation for TiO2 anatase surface slabs (and also its doped systems).
how to set/find the values for ldauu and ldauj tags for the same system?
setting lda + U parameter
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satish2414
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setting lda + U parameter
Last edited by satish2414 on Fri Sep 14, 2012 9:57 am, edited 1 time in total.
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kambiz
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setting lda + U parameter
Hi,
There are many papers discussing the effect of U and J parameters on TiO2 and similar systems.
J. Phys. Chem. C 2011, 115, 7562?7572
Phys. Chem. Chem. Phys., 2010, 12, 12956?12960
For Instance you can set the values of U and J in order to have U-J = 3.5:
There are many papers discussing the effect of U and J parameters on TiO2 and similar systems.
J. Phys. Chem. C 2011, 115, 7562?7572
Phys. Chem. Chem. Phys., 2010, 12, 12956?12960
For Instance you can set the values of U and J in order to have U-J = 3.5:
Last edited by kambiz on Tue Sep 18, 2012 4:23 am, edited 1 time in total.
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jedidi
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setting lda + U parameter
Hi,
this is an intersting paper discussing different values of U with TiO2 rutile : http://dx.doi.org/10.1007/s11224-012-0058-3
to get the experimental band gap :
Jedidi, A.; Markovits, A.; Minot, C.; Bouzriba, S.; Abderraba, M., Modeling Localized Photoinduced Electrons in Rutile-TiO2 Using Periodic DFT+U Methodology†Langmuir. 26(21): p. 16232-16238
this is an intersting paper discussing different values of U with TiO2 rutile : http://dx.doi.org/10.1007/s11224-012-0058-3
to get the experimental band gap :
Jedidi, A.; Markovits, A.; Minot, C.; Bouzriba, S.; Abderraba, M., Modeling Localized Photoinduced Electrons in Rutile-TiO2 Using Periodic DFT+U Methodology†Langmuir. 26(21): p. 16232-16238
Last edited by jedidi on Tue Sep 25, 2012 5:35 pm, edited 1 time in total.