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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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