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- W1986670319 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." @default.
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- W1986670319 date "1986-06-15" @default.
- W1986670319 modified "2023-10-14" @default.
- W1986670319 title "Structural properties and electron density of NaCl" @default.
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- W1986670319 doi "https://doi.org/10.1103/physrevb.33.8629" @default.
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