Charge Density of MgO: Implications of Precise New Measurements for Theory

J. M. Zuo, Peter Rez, John Spence, J. C H Spence

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Abstract

A tenfold improvement in the accuracy of measured low-order structure factors for MgO has been achieved using the convergent beam electron diffraction technique. These results allow a meaningful comparison to be made with the latest calculations. We find that the MgO charge density can be described by a superposition of spherical Mf2+ and O2- ions, but that a small nonspherical distortion of Mg and O is observable in both experiment and theory. The experimental charge distribution of O2- is more diffuse than the theory, which may be due to the breathing effect of O2- in a vibrating lattice.

Original languageEnglish (US)
Pages (from-to)4777-4780
Number of pages4
JournalPhysical Review Letters
Volume78
Issue number25
DOIs
StatePublished - Jun 23 1997

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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