Calculations of off-centre displacements of divalent substitutional ions in CaO, SrO and BaO from model potentials

The problems of representing the polarizability of oxygen in potential models for oxides are discussed. Simple shell-model interionic potentials for MgO, CaO, SrO, BaO, MnO, FeO, CoO and NiO are proposed and the parameter fitted to the dielectric constants and lattice spacings. The oxygen polarizabi...

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Veröffentlicht in:	Philosophical magazine. B, Physics of condensed matter. Structural, electronic, optical, and magnetic properties. Physics of condensed matter. Structural, electronic, optical, and magnetic properties., 1981-04, Vol.43 (4), p.597-608
Hauptverfasser:	Sangster, M. J. L., Stoneham, A. M.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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