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Self-Consistent Tight-Binding Approximation Including Polarisable Ions

Published online by Cambridge University Press:  10 February 2011

M. W. Finnis,
A. T. Paxton,
M. Methfesselt and
M van Schilfgaarde
M. W. Finnis
Affiliation:
Department of Pure and Applied Physics, Queen's University, Belfast, BT7 INN, UK
A. T. Paxton
Affiliation:
Department of Pure and Applied Physics, Queen's University, Belfast, BT7 INN, UK
M. Methfesselt
Affiliation:
Institute for Semiconductor Physics, Walter-Korsing-Str. 2 D-15230, Frankfurt (Oder), Germany
M van Schilfgaarde
Affiliation:
SRI International, Menlo Park, California 94025, USA
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Abstract

Until recently, tight-binding has been applied to either covalent or metallic solid state systems, or charge transfer treated in a simple point charge framework. We present a self-consistent tight-binding model which, for the first time, includes electrostatic ion polar-isabihty and crystal field splitting. The tight-binding eigenvectors are used to construct multipole moments of the ionic charges which are used to obtain angular momentum components of the electrostatic potential in structure constant expansions. Our first test of the model is to study the phase stability in zirconia; in particular the instability of the fluorite phase to a spontaneous symmetry breaking, and its interpretation in terms of band effects and ion polarisability. This new formalism opens up the way to apply the tight-binding approximation to problems in which polarisation of atomic charges is important, for example oxides and other ceramic materials and surfaces of metals.

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References

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