[Wien] mBJ calculation for semimetallic system

[Tran, Fabien]

Hi,

mBJ was proposed for the calculation of band gaps, which are more realistic than with LDA/PBE
for nonmagnetic semiconductors and insulators, as well as antiferromagnetic systems.

Concerning semimetals and topological insulators, I would recommend to search for results obtained with
mBJ for systems which are similar to the ones you want to study.

F. Tran



From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Aaron Jung <kangbugy at gmail.com>
Sent: Thursday, July 16, 2020 8:15 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] mBJ calculation for semimetallic system
  
Dear users and developers,

Hello,

I performed the mBJ calculation in a semimetallic system, but it has a tiny gap already.
As considering SOC, the system becomes a semiconducting state.

I have two questions.
First, to investigate the Z2 indices on bulk system, I conduct the eigen parity for each TRIM points.
In the mBJ calculation, the eigen parity is reliable? That is, can I accept the result of parity eigen value from the irrep calculation?

Second, 
For LDA+mBJ calculation,
Can I use the mBJ approach for semimatallic and nonmagnetic system?

Thank you,
Myung-Chul.

=============================================================
Myung-Chul Jung                                                                        
Postdoctoral Researcher

Electronic Structure Theory Group (E6-2, 4310)

Department of Physics, Korea Advanced Institute of Science and Technology

291 Daehak-ro, Yuseong-gu, 34141, Korea   
=============================================================