As i got to know that CuInSe2 chalcopyrite is diamagnetic, Is its PBE+U calculation possible??

26 October 2022 0 9K Report

I want to know If there is any possibility of doing Hubbard calculations of pure CuInSe2 chalcopyrite.

because I have seen that in many papers Hubbard calculations are done only when there is a doping of some magnetized material.

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