[Wien] born effective charge tensors

Wien2k User wien2k.user at gmail.com
Tue Jan 21 14:41:05 CET 2020


Dear wien2k users,

I want to calculate born effective charge tensors (martix) using supercell
method but in the following file in the page 23 it is mentioned that if i =
j (xx yy and zz) the volume is preserved
 if if i / = j  the volume is preserved  or not ? despite that a0 b0 c0 are
constant after the application of a displacement dr

https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Wannier%2BBerry-phase%2Bfold2Bloch.pdf


if not, how to calculate the other tensors in this case?
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