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On the calculation of the band offset in OpenMX
Date: 2010/02/19 01:12
Name: Okuno   <>

Dear OpenMX users.

I want to calculate the band offset at the interface of the hetero-junction
(A/B) semiconductors.

Usually, in plane wave formalism, the band off set of the valence band
is calculated as

Band offset = (Ea-Eb) + Delta V

where Ea and Eb is the eiganvalue of the K.S eq, of the top of the valence band
of A and B materials respectively, and Delta V is the difference of the
average of the electro static potential (ion and electron ) in bulk like A and
B region in the supercell calculation of the hetero junction.
Because the K.S equation eiganvalues refers the average of the electro static
potential.(namely, we set V(G=0)=0.0, which are basically ill defined.)

In the OpenMX program, as in the plane wave calculation, does the K.S. eq refer
the average electro static potential and can we evaluate the band offset
value as in the usual formalism as plane wave formalism?
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