[QE-users] Inquiry on Hubbard U Values for monolayer vs bulk

[Zimmi Singh]

Dear Developers and Users,

I am currently working on transition metal dichalcogenides and need to
determine the appropriate Hubbard U values for my work. My question is
whether the U value varies based on the type of magnetic order
(paramagnetic, ferromagnetic, or antiferromagnetic) and the structure's
thickness (monolayer vs. bulk or varying layer counts in two-dimensional
systems), assuming identical pseudopotential, functional, and chemistry.

I have self-consistently calculated the U value for the magnetic monolayer.
I need clarity whether the U value should be self-consistently calculated
for the bulk magnetic and nonmagnetic counterparts.

Thank you for your insights.
-- 
*Best Regards*
Zimmi Singh

*Research_Scholar *


*Department of Metallurgical and Materials Engineering Indian Institute of
Technology, Kharagpur Kharagpur, India*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240430/87a2e0e5/attachment.html>