Internal strain and dynamic effective charges in CuCl and CuBr

M. R. Press*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


Self-consistent local-density theory has been used in the embedded-molecular-cluster framework to study the internal strain and response of the electronic charge distribution to external fields in CuCl and CuBr. The piezoelectric response and dynamic effective charges have been determined following the formalism developed by Martin. We find that rather small clusters are able to reproduce energy-level features deduced from experiment and band-structure models. The bulk lattice constant is reproduced to within 4% and calculated deformation properties show that the Cuhalogen bond is relatively rigid.

Original languageEnglish (US)
Pages (from-to)3102-3111
Number of pages10
JournalPhysical Review B
Issue number5
StatePublished - 1988

ASJC Scopus subject areas

  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Internal strain and dynamic effective charges in CuCl and CuBr'. Together they form a unique fingerprint.

Cite this