[Wien] TB-mBJ for a metal?!

f.tran at pci.uzh.ch f.tran at pci.uzh.ch
Sat Apr 13 21:53:42 CEST 2013

A few studies have shown that TB-mBJ (like hybrid functionals) is maybe not recommendable for metals:
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
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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