Hi, this paper: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.125429 is about the F center in LiF. The mBJ band gap for LiF is good (Table II), but Figure 3 shows that the energy position of the electron at the vacancy is quite different with mBJ compared to the other methods. So, good band gap does not automatically mean good intergap states. Using Hybrid functionals is an alternative, but they are expensive.
F. Tran On Thu, 30 Oct 2014, Nikola Novakovic wrote:
Hello all, I am running simple supercell calculations of MgH2 with H vacancies. The purpose of these calculations is to obtain changes in optical properties due to existence of H vacancies in this system. Since obtaining the proper energy gap is essential, I have tried both scissor shift and mBJ method. mBJ is giving excellent agreement with experiment, however I am not sure if the position of vacancies intergap states is good. Scissor shift results looks more reasonable, according to obtained influence of gap states to the visible part of spectrum. Does anyone know just how good the mBJ is for description of states in the gap? If it is not, what can be done to improve the description of these states (using Wien2k)? Thanks in advance, Novakovic Nikola
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