[QE-users] hubbard u value of mos2

[Timrov Iurii]

Dear Wenlong,

You can compute U for your system using the HP code of Quantum ESPRESSO.
https://www.sciencedirect.com/science/article/pii/S0010465522001746

HTH

Iurii

----------------------------------------------------------
Dr. Iurii TIMROV
Tenure-track scientist
Laboratory for Materials Simulations (LMS)
Paul Scherrer Institut (PSI)
CH-5232 Villigen, Switzerland
+41 56 310 62 14
https://www.psi.ch/en/lms/people/iurii-timrov
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of XI Wenlong <wenlongxi2-c at my.cityu.edu.hk>
Sent: Thursday, December 7, 2023 13:16
To: users <users at lists.quantum-espresso.org>
Subject: [QE-users] hubbard u value of mos2

Dear QE users:

I was doing the vc-relax calculation of MoS2 with doping some transition metals, like Fe,Co, Ni, Ti, and V. We want to do the DFT + U calculation, could you please tell me the suggested U value of the Mo, Fe,Co, Ni, Ti, and V in the MoS2 system?
Thanks a lot for your help.

Regards,
Wenlong
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