finite dos within energy gap of ZnS

Posted on : August 24, 2006 (Thu) 18:18:33

by Sushi Auluck

i have just calculated the dos for zns in the fcc lattice (no cpa)
after doing a scf calculation. when i calculate the dos i do find
a finite dos within the energy gap region. for a semiconductor the
dos is zero between the top of the valence bands and bottom of the
conduction bands...
please suggest how this can be made zero.
thank you
s.auluck