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 ?2006? , NaHF2 have zero values for off-diagonal elements of born-charges. xx
and similary in CuAlO2 with same space group, i have found zero values of off-diagonal elements of born tensor. -- Sonu Kumar IITD -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110408/cb5e0717/attachment.htm
