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Wed Jul 6 14:13:09 CEST 2005
Using pseudopotential code, a "model solid" is made by superposition of atomic
spheres, where the potential outside each sphere goes to an absolute zero. The
individual band energies are referenced to the macroscopically averaged
electrostatic potential. In a separate supercell calculation, the
electrostatic potential shift due to the interface is determined.
How can I calculate the planer atomic electrostatic potential (lstart? Lapw0?)
and plot as a function of distance up the cell?
Does one put an atom in a large fcc unit cell and superimpose to make a model
solid? Does dstart do this for you?
I read on the mailing list that the energy from deep core states can be used
as a reference for band offset calculations (something FP-LAPW can do but not
pseudopotential code, correct?). Can someone elaborate on how to go about
doing this?
I would greatly appreciate any comments and advice.
Thank you,
Javier Rosado
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