[Wien] TB-mBJ for a metal?!

[f.tran at pci.uzh.ch]

Hello,
A few studies have shown that TB-mBJ (like hybrid functionals) is maybe not recommendable for metals:
http://prb.aps.org/abstract/PRB/v83/i19/e195134
http://prb.aps.org/abstract/PRB/v87/i4/e045103
However, it is not easy to draw general conclusions for all metallic systems.

F. Tran


-----wien-bounces at zeus.theochem.tuwien.ac.at wrote: -----
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
From: Saeid Jalali 
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
Date: 04/13/2013 07:46PM
Subject: [Wien] TB-mBJ for a metal?!

 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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