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

[Nicola Marzari]

Hi - you can find here an in-depth discussion:

https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.8.014007

			nicola


On 30/04/2024 09:45, Zimmi Singh wrote:
> 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/
> 
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact