[Re:04] BaO

Posted on : July 27, 2016 (Wed) 09:31:26

by Administrator

Dear Von Braun Nascimento,

I do not quite understand your question. I tried your input and I have gotten a band gap of around 1.5eV. Although the fermi level is pinned at the bottom of the valence band, the system obviously is an insulator with a big band gap (density of state at the Fermi level will diminish if you use smaller edelt). The reason why the Fermi level is not located at the centre of the band gap is the following (if it is your question): There is no way to fix the position of the Fermi lever at T=0K, i.e. the Fermi level is not defined because it is an insulator. Also the chemical potential is not well defined since the calculation is for T=0K.