[QE-users] NiO band structure and density of states

[Timrov Iurii]

Dear Poonam Sharma,


> ...i m not sure this band structure is correct or not.


Check the literature, there are many studies of NiO using DFT+U. For example, see Fig. 2(b) in Campo and Cococcioni, J. Phys.: Condens. Matter 22, 055602 (2010). You can try to use exactly the same parameters of calculations as in that paper and try to reproduce Fig. 2(b).

Note also that in the latest versions of Quantum ESPRESSO there is a code (the HP code, hp.x) which can be used to compute Hubbard U from first principles.

The broadening parameter 0.05 Ry is large, I think you should reduce it. For magnetic insulators I suggest to use the procedure described in q-e/HP/examples/example02/README.


> I m a new user in quantum espresso


There are many tutorials based on Quantum ESPRESSO, it would be very useful to check them: https://www.quantum-espresso.org/news-events/complete-qe-schools-workshops-and-tutorials


HTH


Cheers,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Poonam Kaushik <poonamkaushik40 at gmail.com>
Sent: Wednesday, January 22, 2020 6:48:50 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] NiO band structure and density of states

I calculated the bandgap and density of states of NiO by using LDA+U  but i m not getting the same bandgap in the density of states and in bandstructure also i m not sure this band structure is correct or not. I m a new user in quantum espresso. I attached my input file and band structure
also. I m confused what can i do further?




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.

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