[Re:05] BaO

Posted on : February 22, 2022 (Tue) 19:26:55

by Yohanes Pramudya

Dear All,

I agree with Hitoshi about using Bloch spectral function to help us identify if there is indeed band crossing and the material is metallic. The location of Fermi energy in insulation does not really matter as long as it is between VBM or CBM but not below or above it. Touching it is fine too.
My main question: is the Fermi energy given by AkaiKKR is accurate in distinguishing metal or insulator?