Dear Wien2k community,
I am using mBJ in a "homostructutre", for example, a wurtzite InP
supercell with stacking faults along the "z" axis that correspond to a zinc
blend region.
I would like to "see" the gap evolution along the "z" axis. By now, I am
using a very naive approach comparing the projected DOS for each atom with
that from the wurtzite and zinc blend bulks to determine the gap value in
each atomic position.
Obviously, this is not an accurate or rigorous approach and I would like
to know if someone could suggest me a proper way to do this.
All the best,
Luis
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