[Pw_forum] further: born charges in rhombohedral unit cell.
1009ukumar at gmail.com
Fri Apr 8 10:19:22 CEST 2011
Sorry for my incomplete mail.
Dear Prof. Stefano de Gironcoli and QE users,
So one would expect to have anisotropic born charges with off-diagonal
elements for unit cell with R-3m space group.
However, in PHYSICAL REVIEW B 73, 155114 ͑2006͒ , NaHF2 have zero values
elements of born-charges and diagonal elements are:
H F Na
xx/yy .337 ~ -.7 1.057
zz ~2 ~ -1.5 ~1
Similary in CuAlO2 with same space group, i have found zero values of
off-diagonal elements of born tensor.
How you explain this?
With kind regards,
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