[Wien] TB-mBJ for a metal?!

Saeid Jalali s_jalali_a at yahoo.com
Sat Apr 13 19:45:47 CEST 2013


Dear WIEN2k group,We are studding an insulator within TB-mBJ, and our calculated band gap with the c_opt is in excellent agreement with experiment. Our PBE-GGA result shows that this insulator becomes a metal by doping an impurity in agreement with experiment. Our TB-mBJ calculation for the latter metal cannot be well converged after a lot of iterations. We doped the insulator by another impurity so that it remains insulator. For the latter insulator the TB-mBJ calculation is quickly and well converged.At first glance, it brings in mind that the TB-mBJ may not be applied on a metal. But, we are not sure.Any comments will help us. Thank you.

Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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