[Pw_forum] Bond analysis through Born effective charges calculation

[Lily Anh]

Dear all,
I am doing a high pressure study on CaO and I want to investigate the bond property under compression. The Born effective tensor of cubic CaO has only one independent component. The Born effective charge for Ca are larger than 2 and increase with pressure. Does this mean the bond become more ionic or more covalent? 
Any reply will be appreciated.
Thanks and regards.
Lily



      Get your new Email address!
Grab the Email name you've always wanted before someone else does!
http://mail.promotions.yahoo.com/newdomains/sg/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081027/12f6e439/attachment.html>