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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