[Pw_forum] further: born charges in rhombohedral unit cell.
1009ukumar at gmail.com
Fri Apr 8 10:11:05 CEST 2011
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 similary in CuAlO2 with same space group, i have found zero values of
off-diagonal elements of born tensor.
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