Dear Wien2K users, I am running a calculation for a Bi-containing compound with a tetragonal structure type. I used LDA with mBJ, and then, due to the heavy Bi atom, I did the SOC calculation. The calculated band gap energy with SOC is smaller than without SOC. I checked the literature, and the band gap decrease is common for SOC calculation. However, if I use PBE-GGA with mBJ (instead of LDA with mBJ), the band gap energy with SOC is greater than without SOC, which is contrary to the literature.
Is it possible that I get a band gap decrease with LDA while I get a band gap increase with PBE-GGA when the SOC effect is taken into consideration? Any response will be appreciated. Best Regards Yakup Bran
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