[Pw_forum] Crystallographic question.

[sir_puding at tut.by]

Hi, All

Maybe my question is simple to answer, but I'm little confused with it.

I want to calculate dispersion curves for an electron energy in diamond.

So we have the FCC lattice with two atoms as the primitive basis. On
the other hand this lattice is equivalent to the Simple Cubic lattice with 8
atoms as the primitive basis. (Let assume that we have a periodical defect
such as very very tiny displacement of one of 8 atoms).

The crystals are almost identical, but BZ are different. In the case
of SP lattice BZ would be cubic with different volume than in the case
of FCC. How one can transform one type of BZ to another when we place
displaced atom at the right place in SC lattice. How do i need to
sample this two BZs tio obtain equivalent dispersion curves?

Thanx.

Sergey/



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