Structural properties and electron density of NaCl

H. J F Jansen*, Arthur J Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


The validity of all-electron total-energy local-density calculations for ionic insulators is investigated for NaCl using our full-potential linearized augmented-plane-wave method. We find that the experimental zero-temperature structural parameters are accurately described within the local-density approximation. Comparison of theoretical and experimental form factors shows large discrepancies for odd high-indexed reflections which is attributed to the procedure used to extract T=0 results from the room-temperature measurements. We conclude that a more stringent test of the charge density awaits the availability of more precise experimental form factors measured at low temperatures.

Original languageEnglish (US)
Pages (from-to)8629-8631
Number of pages3
JournalPhysical Review B
Issue number12
StatePublished - Jan 1 1986

ASJC Scopus subject areas

  • Condensed Matter Physics


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