Dear Wie2k members, For the response of reviewers comments, I have to do DFT+U calculation for 2H-AgAlO2 for Ag.
I did mBJ in paper and the band gap is in acceptable error (+/_2). I took Ueff=6eV from a scientific report paper and performed calculations with varying Ueff (from 5.0eV to 9eV including 6.0eV). The direct band gap is oscillating between 2.929 to 2.934 eV (which is almost constant). The indirect band gap is showing quite variation ranging between 1.88eV to 2.02eV for Ueff (5.0 to 9.0eV). I stuck on the indirect band gap behavior of 2H-AhAlo2 (hexagonal). *My query is: *How much Ueff we can take (keeping in mind that in a paper of scientific report, the authors have reported optimized value of Ueff=6.0eV)? below are my results; Ueff(eV) Indire_Eg(eV) Dir_Eg(eV) >> J is taken zero for all 5 1.887 2.93018 5.5 1.906 2.93084 6 1.923 2.92931 6.5 1.926 2.9345 7 1.956 2.92945 8 1.989 2.9296 9 2.026 2.93402 Sincerely Bhamu
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