Hello everyone
i am trying to obtain the LO modes for an ionic crystal. All the irreducible
reresentations at the Gamma point are 1-dimensional (A & B).?There are plenty
of?infra-red active modes?(B_u), so when i use dynmat.x with a given direction,
i have plenty of LO modes which should be assigned to the?TO's.
I want to know that what should i do to assign the LO's to the TO's? Does the
overlap matrix (with elements equal to the projection of the eigenvectors of
LO's?on the?TO's) works?
Thanx for any comment
R. Ebraahimi
Graduate Student
Tehran University
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