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

Abstract

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
Volume38
Issue number5
DOIs
StatePublished - 1988

ASJC Scopus subject areas

  • Condensed Matter Physics

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