I want to calculate the CBM and VBM from the band gap of NaLa(MoO4)2. But is unable find out the absolute electronegativity of NaLa(MoO4)2. Please help me with proper references How can I calculate absolute electronegativity of NaLa(MoO4)2?
if you want to calculate electronegativity for your material you should coniser surface slab calculations. so, the first step is to construct a slab model. 2) run dft calculation and deduce the electrostatic potential average in your slab. 3) deduce the position of the vacuum potential level.
the electronegativity is only the difference betwenn the vacuum energy level and CBM.