[Pw_forum] Bond analysis through Born effective charges calculation

Lily Anh lily_physics at yahoo.com.sg
Mon Oct 27 16:26:26 CET 2008


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



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