normalization electronic density of states
Posted: Tue Jan 29, 2008 10:58 pm
I am a little puzzle on how the electronic density of states is obtained.
As far I know, the integral over the electronic density of states should
be the total number of valence electrons in your system, for Fe3O4 we should
obtain 96 electrons (for the cubic structure) but we are getting something of the order or 81...the value changes if the wigner-seitz radius is changed or if the range of the electronic density of staes (EMIN and EMAX) is changed... is there anything I am missing? am I wrong?
thanks
As far I know, the integral over the electronic density of states should
be the total number of valence electrons in your system, for Fe3O4 we should
obtain 96 electrons (for the cubic structure) but we are getting something of the order or 81...the value changes if the wigner-seitz radius is changed or if the range of the electronic density of staes (EMIN and EMAX) is changed... is there anything I am missing? am I wrong?
thanks