Structural properties and electron density of NaCl

H. J F Jansen, Arthur J Freeman

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

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
Pages (from-to)8629-8631
Number of pages3
JournalPhysical Review B
Volume33
Issue number12
DOIs
Publication statusPublished - 1986

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Carrier concentration
Structural properties
Local density approximation
form factors
Charge density
Temperature measurement
Availability
Temperature
availability
temperature measurement
Electrons
plane waves
insulators
room temperature
approximation
electrons
temperature
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural properties and electron density of NaCl. / Jansen, H. J F; Freeman, Arthur J.

In: Physical Review B, Vol. 33, No. 12, 1986, p. 8629-8631.

Research output: Contribution to journalArticle

Jansen, H. J F ; Freeman, Arthur J. / Structural properties and electron density of NaCl. In: Physical Review B. 1986 ; Vol. 33, No. 12. pp. 8629-8631.
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